Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:19:31 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 11 8 3 144 93 19 Max 12 9 4 148 102 22 Sum 409 317 109 5229 3505 737 bravais-lattice index = 14 lattice parameter (alat) = 7.8065 a.u. unit-cell volume = 290.5898 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 20.0000 Ry charge density cutoff = 104.0000 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)= 7.806458 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.585425 celldm(5)= 0.585425 celldm(6)= 0.585425 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.585425 0.810727 0.000000 ) a(3) = ( 0.585425 0.299364 0.753431 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.722099 -0.490097 ) b(2) = ( 0.000000 1.233461 -0.490097 ) b(3) = ( 0.000000 0.000000 1.327261 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) 2 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 260 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1659076), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.3318152), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.4977228), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.6636304), wk = 0.0019531 k( 6) = ( 0.0000000 0.1541826 -0.0612621), wk = 0.0039062 k( 7) = ( 0.0000000 0.1541826 0.1046455), wk = 0.0039062 k( 8) = ( 0.0000000 0.1541826 0.2705531), wk = 0.0039062 k( 9) = ( 0.0000000 0.1541826 0.4364607), wk = 0.0039062 k( 10) = ( 0.0000000 0.1541826 -0.7248925), wk = 0.0039062 k( 11) = ( 0.0000000 0.1541826 -0.5589849), wk = 0.0039062 k( 12) = ( 0.0000000 0.1541826 -0.3930773), wk = 0.0039062 k( 13) = ( 0.0000000 0.1541826 -0.2271697), wk = 0.0039062 k( 14) = ( 0.0000000 0.3083653 -0.1225241), wk = 0.0039062 k( 15) = ( 0.0000000 0.3083653 0.0433834), wk = 0.0039062 k( 16) = ( 0.0000000 0.3083653 0.2092910), wk = 0.0039062 k( 17) = ( 0.0000000 0.3083653 0.3751986), wk = 0.0039062 k( 18) = ( 0.0000000 0.3083653 -0.7861545), wk = 0.0039062 k( 19) = ( 0.0000000 0.3083653 -0.6202469), wk = 0.0039062 k( 20) = ( 0.0000000 0.3083653 -0.4543393), wk = 0.0039062 k( 21) = ( 0.0000000 0.3083653 -0.2884317), wk = 0.0039062 k( 22) = ( 0.0000000 0.4625479 -0.1837862), wk = 0.0039062 k( 23) = ( 0.0000000 0.4625479 -0.0178786), wk = 0.0039062 k( 24) = ( 0.0000000 0.4625479 0.1480290), wk = 0.0039062 k( 25) = ( 0.0000000 0.4625479 0.3139366), wk = 0.0039062 k( 26) = ( 0.0000000 0.4625479 -0.8474166), wk = 0.0039062 k( 27) = ( 0.0000000 0.4625479 -0.6815090), wk = 0.0039062 k( 28) = ( 0.0000000 0.4625479 -0.5156014), wk = 0.0039062 k( 29) = ( 0.0000000 0.4625479 -0.3496938), wk = 0.0039062 k( 30) = ( 0.0000000 -0.6167306 0.2450483), wk = 0.0019531 k( 31) = ( 0.0000000 -0.6167306 0.4109559), wk = 0.0039062 k( 32) = ( 0.0000000 -0.6167306 0.5768635), wk = 0.0039062 k( 33) = ( 0.0000000 -0.6167306 0.7427711), wk = 0.0039062 k( 34) = ( 0.0000000 -0.6167306 -0.4185821), wk = 0.0019531 k( 35) = ( 0.1250000 -0.0902623 -0.0612621), wk = 0.0039062 k( 36) = ( 0.1250000 -0.0902623 0.1046455), wk = 0.0039062 k( 37) = ( 0.1250000 -0.0902623 0.2705531), wk = 0.0039062 k( 38) = ( 0.1250000 -0.0902623 0.4364607), wk = 0.0039062 k( 39) = ( 0.1250000 -0.0902623 -0.7248925), wk = 0.0039062 k( 40) = ( 0.1250000 -0.0902623 -0.5589849), wk = 0.0039062 k( 41) = ( 0.1250000 -0.0902623 -0.3930773), wk = 0.0039062 k( 42) = ( 0.1250000 -0.0902623 -0.2271697), wk = 0.0039062 k( 43) = ( 0.1250000 0.0639203 -0.1225241), wk = 0.0039062 k( 44) = ( 0.1250000 0.0639203 0.0433834), wk = 0.0039062 k( 45) = ( 0.1250000 0.0639203 0.2092910), wk = 0.0039062 k( 46) = ( 0.1250000 0.0639203 0.3751986), wk = 0.0039062 k( 47) = ( 0.1250000 0.0639203 -0.7861545), wk = 0.0039062 k( 48) = ( 0.1250000 0.0639203 -0.6202469), wk = 0.0039062 k( 49) = ( 0.1250000 0.0639203 -0.4543393), wk = 0.0039062 k( 50) = ( 0.1250000 0.0639203 -0.2884317), wk = 0.0039062 k( 51) = ( 0.1250000 0.2181030 -0.1837862), wk = 0.0039062 k( 52) = ( 0.1250000 0.2181030 -0.0178786), wk = 0.0039062 k( 53) = ( 0.1250000 0.2181030 0.1480290), wk = 0.0039062 k( 54) = ( 0.1250000 0.2181030 0.3139366), wk = 0.0039062 k( 55) = ( 0.1250000 0.2181030 -0.8474166), wk = 0.0039062 k( 56) = ( 0.1250000 0.2181030 -0.6815090), wk = 0.0039062 k( 57) = ( 0.1250000 0.2181030 -0.5156014), wk = 0.0039062 k( 58) = ( 0.1250000 0.2181030 -0.3496938), wk = 0.0039062 k( 59) = ( 0.1250000 0.3722856 -0.2450483), wk = 0.0039062 k( 60) = ( 0.1250000 0.3722856 -0.0791407), wk = 0.0039062 k( 61) = ( 0.1250000 0.3722856 0.0867669), wk = 0.0039062 k( 62) = ( 0.1250000 0.3722856 0.2526745), wk = 0.0039062 k( 63) = ( 0.1250000 0.3722856 -0.9086787), wk = 0.0039062 k( 64) = ( 0.1250000 0.3722856 -0.7427711), wk = 0.0039062 k( 65) = ( 0.1250000 0.3722856 -0.5768635), wk = 0.0039062 k( 66) = ( 0.1250000 0.3722856 -0.4109559), wk = 0.0039062 k( 67) = ( 0.1250000 -0.7069929 0.1837862), wk = 0.0039062 k( 68) = ( 0.1250000 -0.7069929 0.3496938), wk = 0.0039062 k( 69) = ( 0.1250000 -0.7069929 0.5156014), wk = 0.0039062 k( 70) = ( 0.1250000 -0.7069929 0.6815090), wk = 0.0039062 k( 71) = ( 0.1250000 -0.7069929 -0.4798442), wk = 0.0039062 k( 72) = ( 0.1250000 -0.7069929 -0.3139366), wk = 0.0039062 k( 73) = ( 0.1250000 -0.7069929 -0.1480290), wk = 0.0039062 k( 74) = ( 0.1250000 -0.7069929 0.0178786), wk = 0.0039062 k( 75) = ( 0.1250000 -0.5528103 0.1225241), wk = 0.0039062 k( 76) = ( 0.1250000 -0.5528103 0.2884317), wk = 0.0039062 k( 77) = ( 0.1250000 -0.5528103 0.4543393), wk = 0.0039062 k( 78) = ( 0.1250000 -0.5528103 0.6202469), wk = 0.0039062 k( 79) = ( 0.1250000 -0.5528103 -0.5411062), wk = 0.0039062 k( 80) = ( 0.1250000 -0.5528103 -0.3751986), wk = 0.0039062 k( 81) = ( 0.1250000 -0.5528103 -0.2092910), wk = 0.0039062 k( 82) = ( 0.1250000 -0.5528103 -0.0433834), wk = 0.0039062 k( 83) = ( 0.1250000 -0.3986276 0.0612621), wk = 0.0039062 k( 84) = ( 0.1250000 -0.3986276 0.2271697), wk = 0.0039062 k( 85) = ( 0.1250000 -0.3986276 0.3930773), wk = 0.0039062 k( 86) = ( 0.1250000 -0.3986276 0.5589849), wk = 0.0039062 k( 87) = ( 0.1250000 -0.3986276 -0.6023683), wk = 0.0039062 k( 88) = ( 0.1250000 -0.3986276 -0.4364607), wk = 0.0039062 k( 89) = ( 0.1250000 -0.3986276 -0.2705531), wk = 0.0039062 k( 90) = ( 0.1250000 -0.3986276 -0.1046455), wk = 0.0039062 k( 91) = ( 0.1250000 -0.2444450 0.0000000), wk = 0.0039062 k( 92) = ( 0.1250000 -0.2444450 0.1659076), wk = 0.0039062 k( 93) = ( 0.1250000 -0.2444450 0.3318152), wk = 0.0039062 k( 94) = ( 0.1250000 -0.2444450 0.4977228), wk = 0.0039062 k( 95) = ( 0.1250000 -0.2444450 -0.6636304), wk = 0.0039062 k( 96) = ( 0.1250000 -0.2444450 -0.4977228), wk = 0.0039062 k( 97) = ( 0.1250000 -0.2444450 -0.3318152), wk = 0.0039062 k( 98) = ( 0.1250000 -0.2444450 -0.1659076), wk = 0.0039062 k( 99) = ( 0.2500000 -0.1805247 -0.1225241), wk = 0.0039062 k( 100) = ( 0.2500000 -0.1805247 0.0433834), wk = 0.0039062 k( 101) = ( 0.2500000 -0.1805247 0.2092910), wk = 0.0039062 k( 102) = ( 0.2500000 -0.1805247 0.3751986), wk = 0.0039062 k( 103) = ( 0.2500000 -0.1805247 -0.7861545), wk = 0.0039062 k( 104) = ( 0.2500000 -0.1805247 -0.6202469), wk = 0.0039062 k( 105) = ( 0.2500000 -0.1805247 -0.4543393), wk = 0.0039062 k( 106) = ( 0.2500000 -0.1805247 -0.2884317), wk = 0.0039062 k( 107) = ( 0.2500000 -0.0263420 -0.1837862), wk = 0.0039062 k( 108) = ( 0.2500000 -0.0263420 -0.0178786), wk = 0.0039062 k( 109) = ( 0.2500000 -0.0263420 0.1480290), wk = 0.0039062 k( 110) = ( 0.2500000 -0.0263420 0.3139366), wk = 0.0039062 k( 111) = ( 0.2500000 -0.0263420 -0.8474166), wk = 0.0039062 k( 112) = ( 0.2500000 -0.0263420 -0.6815090), wk = 0.0039062 k( 113) = ( 0.2500000 -0.0263420 -0.5156014), wk = 0.0039062 k( 114) = ( 0.2500000 -0.0263420 -0.3496938), wk = 0.0039062 k( 115) = ( 0.2500000 0.1278406 -0.2450483), wk = 0.0039062 k( 116) = ( 0.2500000 0.1278406 -0.0791407), wk = 0.0039062 k( 117) = ( 0.2500000 0.1278406 0.0867669), wk = 0.0039062 k( 118) = ( 0.2500000 0.1278406 0.2526745), wk = 0.0039062 k( 119) = ( 0.2500000 0.1278406 -0.9086787), wk = 0.0039062 k( 120) = ( 0.2500000 0.1278406 -0.7427711), wk = 0.0039062 k( 121) = ( 0.2500000 0.1278406 -0.5768635), wk = 0.0039062 k( 122) = ( 0.2500000 0.1278406 -0.4109559), wk = 0.0039062 k( 123) = ( 0.2500000 0.2820233 -0.3063104), wk = 0.0039062 k( 124) = ( 0.2500000 0.2820233 -0.1404028), wk = 0.0039062 k( 125) = ( 0.2500000 0.2820233 0.0255048), wk = 0.0039062 k( 126) = ( 0.2500000 0.2820233 0.1914124), wk = 0.0039062 k( 127) = ( 0.2500000 0.2820233 -0.9699408), wk = 0.0039062 k( 128) = ( 0.2500000 0.2820233 -0.8040332), wk = 0.0039062 k( 129) = ( 0.2500000 0.2820233 -0.6381256), wk = 0.0039062 k( 130) = ( 0.2500000 0.2820233 -0.4722180), wk = 0.0039062 k( 131) = ( 0.2500000 -0.7972553 0.1225241), wk = 0.0039062 k( 132) = ( 0.2500000 -0.7972553 0.2884317), wk = 0.0039062 k( 133) = ( 0.2500000 -0.7972553 0.4543393), wk = 0.0039062 k( 134) = ( 0.2500000 -0.7972553 0.6202469), wk = 0.0039062 k( 135) = ( 0.2500000 -0.7972553 -0.5411062), wk = 0.0039062 k( 136) = ( 0.2500000 -0.7972553 -0.3751986), wk = 0.0039062 k( 137) = ( 0.2500000 -0.7972553 -0.2092910), wk = 0.0039062 k( 138) = ( 0.2500000 -0.7972553 -0.0433834), wk = 0.0039062 k( 139) = ( 0.2500000 -0.6430726 0.0612621), wk = 0.0039062 k( 140) = ( 0.2500000 -0.6430726 0.2271697), wk = 0.0039062 k( 141) = ( 0.2500000 -0.6430726 0.3930773), wk = 0.0039062 k( 142) = ( 0.2500000 -0.6430726 0.5589849), wk = 0.0039062 k( 143) = ( 0.2500000 -0.6430726 -0.6023683), wk = 0.0039062 k( 144) = ( 0.2500000 -0.6430726 -0.4364607), wk = 0.0039062 k( 145) = ( 0.2500000 -0.6430726 -0.2705531), wk = 0.0039062 k( 146) = ( 0.2500000 -0.6430726 -0.1046455), wk = 0.0039062 k( 147) = ( 0.2500000 -0.4888900 0.0000000), wk = 0.0039062 k( 148) = ( 0.2500000 -0.4888900 0.1659076), wk = 0.0039062 k( 149) = ( 0.2500000 -0.4888900 0.3318152), wk = 0.0039062 k( 150) = ( 0.2500000 -0.4888900 0.4977228), wk = 0.0039062 k( 151) = ( 0.2500000 -0.4888900 -0.6636304), wk = 0.0039062 k( 152) = ( 0.2500000 -0.4888900 -0.4977228), wk = 0.0039062 k( 153) = ( 0.2500000 -0.4888900 -0.3318152), wk = 0.0039062 k( 154) = ( 0.2500000 -0.4888900 -0.1659076), wk = 0.0039062 k( 155) = ( 0.2500000 -0.3347073 -0.0612621), wk = 0.0039062 k( 156) = ( 0.2500000 -0.3347073 0.1046455), wk = 0.0039062 k( 157) = ( 0.2500000 -0.3347073 0.2705531), wk = 0.0039062 k( 158) = ( 0.2500000 -0.3347073 0.4364607), wk = 0.0039062 k( 159) = ( 0.2500000 -0.3347073 -0.7248925), wk = 0.0039062 k( 160) = ( 0.2500000 -0.3347073 -0.5589849), wk = 0.0039062 k( 161) = ( 0.2500000 -0.3347073 -0.3930773), wk = 0.0039062 k( 162) = ( 0.2500000 -0.3347073 -0.2271697), wk = 0.0039062 k( 163) = ( 0.3750000 -0.2707870 -0.1837862), wk = 0.0039062 k( 164) = ( 0.3750000 -0.2707870 -0.0178786), wk = 0.0039062 k( 165) = ( 0.3750000 -0.2707870 0.1480290), wk = 0.0039062 k( 166) = ( 0.3750000 -0.2707870 0.3139366), wk = 0.0039062 k( 167) = ( 0.3750000 -0.2707870 -0.8474166), wk = 0.0039062 k( 168) = ( 0.3750000 -0.2707870 -0.6815090), wk = 0.0039062 k( 169) = ( 0.3750000 -0.2707870 -0.5156014), wk = 0.0039062 k( 170) = ( 0.3750000 -0.2707870 -0.3496938), wk = 0.0039062 k( 171) = ( 0.3750000 -0.1166044 -0.2450483), wk = 0.0039062 k( 172) = ( 0.3750000 -0.1166044 -0.0791407), wk = 0.0039062 k( 173) = ( 0.3750000 -0.1166044 0.0867669), wk = 0.0039062 k( 174) = ( 0.3750000 -0.1166044 0.2526745), wk = 0.0039062 k( 175) = ( 0.3750000 -0.1166044 -0.9086787), wk = 0.0039062 k( 176) = ( 0.3750000 -0.1166044 -0.7427711), wk = 0.0039062 k( 177) = ( 0.3750000 -0.1166044 -0.5768635), wk = 0.0039062 k( 178) = ( 0.3750000 -0.1166044 -0.4109559), wk = 0.0039062 k( 179) = ( 0.3750000 0.0375783 -0.3063104), wk = 0.0039062 k( 180) = ( 0.3750000 0.0375783 -0.1404028), wk = 0.0039062 k( 181) = ( 0.3750000 0.0375783 0.0255048), wk = 0.0039062 k( 182) = ( 0.3750000 0.0375783 0.1914124), wk = 0.0039062 k( 183) = ( 0.3750000 0.0375783 -0.9699408), wk = 0.0039062 k( 184) = ( 0.3750000 0.0375783 -0.8040332), wk = 0.0039062 k( 185) = ( 0.3750000 0.0375783 -0.6381256), wk = 0.0039062 k( 186) = ( 0.3750000 0.0375783 -0.4722180), wk = 0.0039062 k( 187) = ( 0.3750000 0.1917609 -0.3675724), wk = 0.0039062 k( 188) = ( 0.3750000 0.1917609 -0.2016649), wk = 0.0039062 k( 189) = ( 0.3750000 0.1917609 -0.0357573), wk = 0.0039062 k( 190) = ( 0.3750000 0.1917609 0.1301503), wk = 0.0039062 k( 191) = ( 0.3750000 0.1917609 -1.0312028), wk = 0.0039062 k( 192) = ( 0.3750000 0.1917609 -0.8652952), wk = 0.0039062 k( 193) = ( 0.3750000 0.1917609 -0.6993876), wk = 0.0039062 k( 194) = ( 0.3750000 0.1917609 -0.5334800), wk = 0.0039062 k( 195) = ( 0.3750000 -0.8875176 0.0612621), wk = 0.0039062 k( 196) = ( 0.3750000 -0.8875176 0.2271697), wk = 0.0039062 k( 197) = ( 0.3750000 -0.8875176 0.3930773), wk = 0.0039062 k( 198) = ( 0.3750000 -0.8875176 0.5589849), wk = 0.0039062 k( 199) = ( 0.3750000 -0.8875176 -0.6023683), wk = 0.0039062 k( 200) = ( 0.3750000 -0.8875176 -0.4364607), wk = 0.0039062 k( 201) = ( 0.3750000 -0.8875176 -0.2705531), wk = 0.0039062 k( 202) = ( 0.3750000 -0.8875176 -0.1046455), wk = 0.0039062 k( 203) = ( 0.3750000 -0.7333349 0.0000000), wk = 0.0039062 k( 204) = ( 0.3750000 -0.7333349 0.1659076), wk = 0.0039062 k( 205) = ( 0.3750000 -0.7333349 0.3318152), wk = 0.0039062 k( 206) = ( 0.3750000 -0.7333349 0.4977228), wk = 0.0039062 k( 207) = ( 0.3750000 -0.7333349 -0.6636304), wk = 0.0039062 k( 208) = ( 0.3750000 -0.7333349 -0.4977228), wk = 0.0039062 k( 209) = ( 0.3750000 -0.7333349 -0.3318152), wk = 0.0039062 k( 210) = ( 0.3750000 -0.7333349 -0.1659076), wk = 0.0039062 k( 211) = ( 0.3750000 -0.5791523 -0.0612621), wk = 0.0039062 k( 212) = ( 0.3750000 -0.5791523 0.1046455), wk = 0.0039062 k( 213) = ( 0.3750000 -0.5791523 0.2705531), wk = 0.0039062 k( 214) = ( 0.3750000 -0.5791523 0.4364607), wk = 0.0039062 k( 215) = ( 0.3750000 -0.5791523 -0.7248925), wk = 0.0039062 k( 216) = ( 0.3750000 -0.5791523 -0.5589849), wk = 0.0039062 k( 217) = ( 0.3750000 -0.5791523 -0.3930773), wk = 0.0039062 k( 218) = ( 0.3750000 -0.5791523 -0.2271697), wk = 0.0039062 k( 219) = ( 0.3750000 -0.4249696 -0.1225241), wk = 0.0039062 k( 220) = ( 0.3750000 -0.4249696 0.0433834), wk = 0.0039062 k( 221) = ( 0.3750000 -0.4249696 0.2092910), wk = 0.0039062 k( 222) = ( 0.3750000 -0.4249696 0.3751986), wk = 0.0039062 k( 223) = ( 0.3750000 -0.4249696 -0.7861545), wk = 0.0039062 k( 224) = ( 0.3750000 -0.4249696 -0.6202469), wk = 0.0039062 k( 225) = ( 0.3750000 -0.4249696 -0.4543393), wk = 0.0039062 k( 226) = ( 0.3750000 -0.4249696 -0.2884317), wk = 0.0039062 k( 227) = ( -0.5000000 0.3610493 0.2450483), wk = 0.0019531 k( 228) = ( -0.5000000 0.3610493 0.4109559), wk = 0.0039062 k( 229) = ( -0.5000000 0.3610493 0.5768635), wk = 0.0039062 k( 230) = ( -0.5000000 0.3610493 0.7427711), wk = 0.0039062 k( 231) = ( -0.5000000 0.3610493 -0.4185821), wk = 0.0019531 k( 232) = ( -0.5000000 0.5152320 0.1837862), wk = 0.0039062 k( 233) = ( -0.5000000 0.5152320 0.3496938), wk = 0.0039062 k( 234) = ( -0.5000000 0.5152320 0.5156014), wk = 0.0039062 k( 235) = ( -0.5000000 0.5152320 0.6815090), wk = 0.0039062 k( 236) = ( -0.5000000 0.5152320 -0.4798442), wk = 0.0039062 k( 237) = ( -0.5000000 0.5152320 -0.3139366), wk = 0.0039062 k( 238) = ( -0.5000000 0.5152320 -0.1480290), wk = 0.0039062 k( 239) = ( -0.5000000 0.5152320 0.0178786), wk = 0.0039062 k( 240) = ( -0.5000000 0.6694146 0.1225241), wk = 0.0039062 k( 241) = ( -0.5000000 0.6694146 0.2884317), wk = 0.0039062 k( 242) = ( -0.5000000 0.6694146 0.4543393), wk = 0.0039062 k( 243) = ( -0.5000000 0.6694146 0.6202469), wk = 0.0039062 k( 244) = ( -0.5000000 0.6694146 -0.5411062), wk = 0.0039062 k( 245) = ( -0.5000000 0.6694146 -0.3751986), wk = 0.0039062 k( 246) = ( -0.5000000 0.6694146 -0.2092910), wk = 0.0039062 k( 247) = ( -0.5000000 0.6694146 -0.0433834), wk = 0.0039062 k( 248) = ( -0.5000000 0.8235973 0.0612621), wk = 0.0039062 k( 249) = ( -0.5000000 0.8235973 0.2271697), wk = 0.0039062 k( 250) = ( -0.5000000 0.8235973 0.3930773), wk = 0.0039062 k( 251) = ( -0.5000000 0.8235973 0.5589849), wk = 0.0039062 k( 252) = ( -0.5000000 0.8235973 -0.6023683), wk = 0.0039062 k( 253) = ( -0.5000000 0.8235973 -0.4364607), wk = 0.0039062 k( 254) = ( -0.5000000 0.8235973 -0.2705531), wk = 0.0039062 k( 255) = ( -0.5000000 0.8235973 -0.1046455), wk = 0.0039062 k( 256) = ( -0.5000000 -0.2556813 0.4900966), wk = 0.0019531 k( 257) = ( -0.5000000 -0.2556813 0.6560042), wk = 0.0039062 k( 258) = ( -0.5000000 -0.2556813 0.8219118), wk = 0.0039062 k( 259) = ( -0.5000000 -0.2556813 0.9878194), wk = 0.0039062 k( 260) = ( -0.5000000 -0.2556813 -0.1735338), wk = 0.0019531 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0039062 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0039062 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0039062 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0039062 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0039062 k( 11) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0039062 k( 12) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0039062 k( 13) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0039062 k( 14) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0039062 k( 15) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0039062 k( 16) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0039062 k( 17) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0039062 k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0039062 k( 19) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0039062 k( 20) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0039062 k( 21) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0039062 k( 22) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0039062 k( 23) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0039062 k( 24) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0039062 k( 25) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0039062 k( 26) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0039062 k( 27) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0039062 k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0039062 k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0039062 k( 30) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0019531 k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0039062 k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0039062 k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0039062 k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0019531 k( 35) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0039062 k( 36) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0039062 k( 37) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0039062 k( 38) = ( 0.1250000 0.0000000 0.3750000), wk = 0.0039062 k( 39) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0039062 k( 40) = ( 0.1250000 0.0000000 -0.3750000), wk = 0.0039062 k( 41) = ( 0.1250000 0.0000000 -0.2500000), wk = 0.0039062 k( 42) = ( 0.1250000 0.0000000 -0.1250000), wk = 0.0039062 k( 43) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0039062 k( 44) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0039062 k( 45) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0039062 k( 46) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0039062 k( 47) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0039062 k( 48) = ( 0.1250000 0.1250000 -0.3750000), wk = 0.0039062 k( 49) = ( 0.1250000 0.1250000 -0.2500000), wk = 0.0039062 k( 50) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0039062 k( 51) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0039062 k( 52) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0039062 k( 53) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0039062 k( 54) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0039062 k( 55) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0039062 k( 56) = ( 0.1250000 0.2500000 -0.3750000), wk = 0.0039062 k( 57) = ( 0.1250000 0.2500000 -0.2500000), wk = 0.0039062 k( 58) = ( 0.1250000 0.2500000 -0.1250000), wk = 0.0039062 k( 59) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0039062 k( 60) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0039062 k( 61) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0039062 k( 62) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0039062 k( 63) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0039062 k( 64) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0039062 k( 65) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0039062 k( 66) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0039062 k( 67) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0039062 k( 68) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0039062 k( 69) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0039062 k( 70) = ( 0.1250000 -0.5000000 0.3750000), wk = 0.0039062 k( 71) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0039062 k( 72) = ( 0.1250000 -0.5000000 -0.3750000), wk = 0.0039062 k( 73) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0039062 k( 74) = ( 0.1250000 -0.5000000 -0.1250000), wk = 0.0039062 k( 75) = ( 0.1250000 -0.3750000 0.0000000), wk = 0.0039062 k( 76) = ( 0.1250000 -0.3750000 0.1250000), wk = 0.0039062 k( 77) = ( 0.1250000 -0.3750000 0.2500000), wk = 0.0039062 k( 78) = ( 0.1250000 -0.3750000 0.3750000), wk = 0.0039062 k( 79) = ( 0.1250000 -0.3750000 -0.5000000), wk = 0.0039062 k( 80) = ( 0.1250000 -0.3750000 -0.3750000), wk = 0.0039062 k( 81) = ( 0.1250000 -0.3750000 -0.2500000), wk = 0.0039062 k( 82) = ( 0.1250000 -0.3750000 -0.1250000), wk = 0.0039062 k( 83) = ( 0.1250000 -0.2500000 0.0000000), wk = 0.0039062 k( 84) = ( 0.1250000 -0.2500000 0.1250000), wk = 0.0039062 k( 85) = ( 0.1250000 -0.2500000 0.2500000), wk = 0.0039062 k( 86) = ( 0.1250000 -0.2500000 0.3750000), wk = 0.0039062 k( 87) = ( 0.1250000 -0.2500000 -0.5000000), wk = 0.0039062 k( 88) = ( 0.1250000 -0.2500000 -0.3750000), wk = 0.0039062 k( 89) = ( 0.1250000 -0.2500000 -0.2500000), wk = 0.0039062 k( 90) = ( 0.1250000 -0.2500000 -0.1250000), wk = 0.0039062 k( 91) = ( 0.1250000 -0.1250000 0.0000000), wk = 0.0039062 k( 92) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0039062 k( 93) = ( 0.1250000 -0.1250000 0.2500000), wk = 0.0039062 k( 94) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0039062 k( 95) = ( 0.1250000 -0.1250000 -0.5000000), wk = 0.0039062 k( 96) = ( 0.1250000 -0.1250000 -0.3750000), wk = 0.0039062 k( 97) = ( 0.1250000 -0.1250000 -0.2500000), wk = 0.0039062 k( 98) = ( 0.1250000 -0.1250000 -0.1250000), wk = 0.0039062 k( 99) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0039062 k( 100) = ( 0.2500000 0.0000000 0.1250000), wk = 0.0039062 k( 101) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0039062 k( 102) = ( 0.2500000 0.0000000 0.3750000), wk = 0.0039062 k( 103) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0039062 k( 104) = ( 0.2500000 0.0000000 -0.3750000), wk = 0.0039062 k( 105) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0039062 k( 106) = ( 0.2500000 0.0000000 -0.1250000), wk = 0.0039062 k( 107) = ( 0.2500000 0.1250000 0.0000000), wk = 0.0039062 k( 108) = ( 0.2500000 0.1250000 0.1250000), wk = 0.0039062 k( 109) = ( 0.2500000 0.1250000 0.2500000), wk = 0.0039062 k( 110) = ( 0.2500000 0.1250000 0.3750000), wk = 0.0039062 k( 111) = ( 0.2500000 0.1250000 -0.5000000), wk = 0.0039062 k( 112) = ( 0.2500000 0.1250000 -0.3750000), wk = 0.0039062 k( 113) = ( 0.2500000 0.1250000 -0.2500000), wk = 0.0039062 k( 114) = ( 0.2500000 0.1250000 -0.1250000), wk = 0.0039062 k( 115) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0039062 k( 116) = ( 0.2500000 0.2500000 0.1250000), wk = 0.0039062 k( 117) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0039062 k( 118) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0039062 k( 119) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0039062 k( 120) = ( 0.2500000 0.2500000 -0.3750000), wk = 0.0039062 k( 121) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0039062 k( 122) = ( 0.2500000 0.2500000 -0.1250000), wk = 0.0039062 k( 123) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0039062 k( 124) = ( 0.2500000 0.3750000 0.1250000), wk = 0.0039062 k( 125) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0039062 k( 126) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0039062 k( 127) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0039062 k( 128) = ( 0.2500000 0.3750000 -0.3750000), wk = 0.0039062 k( 129) = ( 0.2500000 0.3750000 -0.2500000), wk = 0.0039062 k( 130) = ( 0.2500000 0.3750000 -0.1250000), wk = 0.0039062 k( 131) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0039062 k( 132) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0039062 k( 133) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0039062 k( 134) = ( 0.2500000 -0.5000000 0.3750000), wk = 0.0039062 k( 135) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0039062 k( 136) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0039062 k( 137) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0039062 k( 138) = ( 0.2500000 -0.5000000 -0.1250000), wk = 0.0039062 k( 139) = ( 0.2500000 -0.3750000 0.0000000), wk = 0.0039062 k( 140) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0039062 k( 141) = ( 0.2500000 -0.3750000 0.2500000), wk = 0.0039062 k( 142) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0039062 k( 143) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0039062 k( 144) = ( 0.2500000 -0.3750000 -0.3750000), wk = 0.0039062 k( 145) = ( 0.2500000 -0.3750000 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0.0039062 k( 179) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0039062 k( 180) = ( 0.3750000 0.2500000 0.1250000), wk = 0.0039062 k( 181) = ( 0.3750000 0.2500000 0.2500000), wk = 0.0039062 k( 182) = ( 0.3750000 0.2500000 0.3750000), wk = 0.0039062 k( 183) = ( 0.3750000 0.2500000 -0.5000000), wk = 0.0039062 k( 184) = ( 0.3750000 0.2500000 -0.3750000), wk = 0.0039062 k( 185) = ( 0.3750000 0.2500000 -0.2500000), wk = 0.0039062 k( 186) = ( 0.3750000 0.2500000 -0.1250000), wk = 0.0039062 k( 187) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0039062 k( 188) = ( 0.3750000 0.3750000 0.1250000), wk = 0.0039062 k( 189) = ( 0.3750000 0.3750000 0.2500000), wk = 0.0039062 k( 190) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0039062 k( 191) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0039062 k( 192) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0039062 k( 193) = ( 0.3750000 0.3750000 -0.2500000), wk = 0.0039062 k( 194) = ( 0.3750000 0.3750000 -0.1250000), wk = 0.0039062 k( 195) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0039062 k( 196) = ( 0.3750000 -0.5000000 0.1250000), wk = 0.0039062 k( 197) = ( 0.3750000 -0.5000000 0.2500000), wk = 0.0039062 k( 198) = ( 0.3750000 -0.5000000 0.3750000), wk = 0.0039062 k( 199) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0039062 k( 200) = ( 0.3750000 -0.5000000 -0.3750000), wk = 0.0039062 k( 201) = ( 0.3750000 -0.5000000 -0.2500000), wk = 0.0039062 k( 202) = ( 0.3750000 -0.5000000 -0.1250000), wk = 0.0039062 k( 203) = ( 0.3750000 -0.3750000 0.0000000), wk = 0.0039062 k( 204) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.0039062 k( 205) = ( 0.3750000 -0.3750000 0.2500000), wk = 0.0039062 k( 206) = ( 0.3750000 -0.3750000 0.3750000), wk = 0.0039062 k( 207) = ( 0.3750000 -0.3750000 -0.5000000), wk = 0.0039062 k( 208) = ( 0.3750000 -0.3750000 -0.3750000), wk = 0.0039062 k( 209) = ( 0.3750000 -0.3750000 -0.2500000), wk = 0.0039062 k( 210) = ( 0.3750000 -0.3750000 -0.1250000), wk = 0.0039062 k( 211) = ( 0.3750000 -0.2500000 0.0000000), wk = 0.0039062 k( 212) = ( 0.3750000 -0.2500000 0.1250000), wk = 0.0039062 k( 213) = ( 0.3750000 -0.2500000 0.2500000), wk = 0.0039062 k( 214) = ( 0.3750000 -0.2500000 0.3750000), wk = 0.0039062 k( 215) = ( 0.3750000 -0.2500000 -0.5000000), wk = 0.0039062 k( 216) = ( 0.3750000 -0.2500000 -0.3750000), wk = 0.0039062 k( 217) = ( 0.3750000 -0.2500000 -0.2500000), wk = 0.0039062 k( 218) = ( 0.3750000 -0.2500000 -0.1250000), wk = 0.0039062 k( 219) = ( 0.3750000 -0.1250000 0.0000000), wk = 0.0039062 k( 220) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.0039062 k( 221) = ( 0.3750000 -0.1250000 0.2500000), wk = 0.0039062 k( 222) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0039062 k( 223) = ( 0.3750000 -0.1250000 -0.5000000), wk = 0.0039062 k( 224) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0039062 k( 225) = ( 0.3750000 -0.1250000 -0.2500000), wk = 0.0039062 k( 226) = ( 0.3750000 -0.1250000 -0.1250000), wk = 0.0039062 k( 227) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0019531 k( 228) = ( -0.5000000 0.0000000 0.1250000), wk = 0.0039062 k( 229) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0039062 k( 230) = ( -0.5000000 0.0000000 0.3750000), wk = 0.0039062 k( 231) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0019531 k( 232) = ( -0.5000000 0.1250000 -0.0000000), wk = 0.0039062 k( 233) = ( -0.5000000 0.1250000 0.1250000), wk = 0.0039062 k( 234) = ( -0.5000000 0.1250000 0.2500000), wk = 0.0039062 k( 235) = ( -0.5000000 0.1250000 0.3750000), wk = 0.0039062 k( 236) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0039062 k( 237) = ( -0.5000000 0.1250000 -0.3750000), wk = 0.0039062 k( 238) = ( -0.5000000 0.1250000 -0.2500000), wk = 0.0039062 k( 239) = ( -0.5000000 0.1250000 -0.1250000), wk = 0.0039062 k( 240) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0039062 k( 241) = ( -0.5000000 0.2500000 0.1250000), wk = 0.0039062 k( 242) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0039062 k( 243) = ( -0.5000000 0.2500000 0.3750000), wk = 0.0039062 k( 244) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0039062 k( 245) = ( -0.5000000 0.2500000 -0.3750000), wk = 0.0039062 k( 246) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0039062 k( 247) = ( -0.5000000 0.2500000 -0.1250000), wk = 0.0039062 k( 248) = ( -0.5000000 0.3750000 -0.0000000), wk = 0.0039062 k( 249) = ( -0.5000000 0.3750000 0.1250000), wk = 0.0039062 k( 250) = ( -0.5000000 0.3750000 0.2500000), wk = 0.0039062 k( 251) = ( -0.5000000 0.3750000 0.3750000), wk = 0.0039062 k( 252) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0039062 k( 253) = ( -0.5000000 0.3750000 -0.3750000), wk = 0.0039062 k( 254) = ( -0.5000000 0.3750000 -0.2500000), wk = 0.0039062 k( 255) = ( -0.5000000 0.3750000 -0.1250000), wk = 0.0039062 k( 256) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0019531 k( 257) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0039062 k( 258) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0039062 k( 259) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0039062 k( 260) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 Dense grid: 5229 G-vectors FFT dimensions: ( 25, 25, 25) Smooth grid: 3505 G-vectors FFT dimensions: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 26, 18) NL pseudopotentials 0.01 Mb ( 13, 28) Each V/rho on FFT grid 0.01 Mb ( 625) Each G-vector array 0.00 Mb ( 145) G-vector shells 0.00 Mb ( 122) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.03 Mb ( 26, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.02 Mb ( 28, 2, 18) Arrays for rho mixing 0.08 Mb ( 625, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 9.99955, renormalised to 10.00000 Starting wfc are 16 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 1.4 secs per-process dynamical memory: 6.6 Mb Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.12E-04, avg # of iterations = 2.2 total cpu time spent up to now is 9.2 secs total energy = -40.91154563 Ry Harris-Foulkes estimate = -40.91216706 Ry estimated scf accuracy < 0.01086599 Ry iteration # 2 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-04, avg # of iterations = 1.0 total cpu time spent up to now is 11.6 secs total energy = -40.91163831 Ry Harris-Foulkes estimate = -40.91166094 Ry estimated scf accuracy < 0.00084155 Ry iteration # 3 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.42E-06, avg # of iterations = 1.6 total cpu time spent up to now is 14.3 secs total energy = -40.91165285 Ry Harris-Foulkes estimate = -40.91165309 Ry estimated scf accuracy < 0.00000301 Ry iteration # 4 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-08, avg # of iterations = 2.4 total cpu time spent up to now is 17.9 secs total energy = -40.91165407 Ry Harris-Foulkes estimate = -40.91165408 Ry estimated scf accuracy < 0.00000025 Ry iteration # 5 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-09, avg # of iterations = 2.0 total cpu time spent up to now is 20.9 secs total energy = -40.91165413 Ry Harris-Foulkes estimate = -40.91165412 Ry estimated scf accuracy < 0.00000001 Ry iteration # 6 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-10, avg # of iterations = 2.0 total cpu time spent up to now is 24.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 441 PWs) bands (ev): -7.4311 -7.4311 1.8287 1.8287 5.1044 5.1044 5.5486 5.5486 5.7280 5.7280 9.2429 9.2429 10.4640 10.4640 10.6983 10.6983 14.6080 14.6081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1659 ( 434 PWs) bands (ev): -7.2223 -7.2223 1.1214 1.1214 5.0739 5.0739 5.4454 5.4454 5.6721 5.6721 9.5234 9.5234 10.2231 10.2231 10.4712 10.4712 13.5780 13.5780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3318 ( 438 PWs) bands (ev): -6.6045 -6.6045 -0.4836 -0.4836 4.8140 4.8140 5.1227 5.1227 6.1485 6.1485 8.8346 8.8346 9.6266 9.6266 9.8826 9.8826 13.8661 13.8661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4977 ( 441 PWs) bands (ev): -5.6204 -5.6204 -2.2707 -2.2707 4.7618 4.7618 4.8570 4.8570 6.7079 6.7079 7.9513 7.9513 8.5697 8.5697 9.2903 9.2903 15.0081 15.0082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6636 ( 434 PWs) bands (ev): -4.7122 -4.7122 -3.4746 -3.4746 4.7409 4.7409 4.8183 4.8183 7.2564 7.2564 7.3298 7.3298 8.0410 8.0410 9.0659 9.0659 16.7987 16.7988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1542-0.0613 ( 434 PWs) bands (ev): -7.2223 -7.2223 1.1214 1.1214 5.0739 5.0739 5.4454 5.4454 5.6721 5.6721 9.5234 9.5234 10.2231 10.2231 10.4712 10.4712 13.5780 13.5781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1542 0.1046 ( 436 PWs) bands (ev): -7.1786 -7.1786 1.0002 1.0002 4.6421 4.6421 5.1789 5.1789 6.3961 6.3961 9.2444 9.2444 9.8194 9.8194 11.0319 11.0319 13.6190 13.6190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1542 0.2706 ( 441 PWs) bands (ev): -6.7252 -6.7252 -0.0512 -0.0512 4.1394 4.1394 4.7004 4.7004 6.6164 6.6164 8.8490 8.8490 10.2086 10.2086 10.8592 10.8592 12.9445 12.9445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1542 0.4365 ( 439 PWs) bands (ev): -5.8870 -5.8870 -1.6181 -1.6181 3.9222 3.9222 4.2290 4.2290 6.3384 6.3384 8.9248 8.9248 9.8520 9.8520 10.3053 10.3053 13.6045 13.6045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1542-0.7249 ( 438 PWs) bands (ev): -4.7979 -4.7979 -3.1491 -3.1491 3.6268 3.6268 4.4101 4.4101 6.1625 6.1625 8.7220 8.7220 8.8865 8.8865 10.3238 10.3238 15.7766 15.7766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1542-0.5590 ( 442 PWs) bands (ev): -5.0190 -5.0190 -2.8787 -2.8787 3.5247 3.5247 4.9366 4.9366 6.1989 6.1989 8.2613 8.2613 8.5622 8.5622 10.6262 10.6262 14.9913 14.9913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1542-0.3931 ( 442 PWs) bands (ev): -6.0915 -6.0915 -1.2836 -1.2836 3.7980 3.7980 5.3923 5.3923 6.1199 6.1199 8.3508 8.3508 8.8832 8.8832 10.8652 10.8652 13.5260 13.5260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1542-0.2272 ( 437 PWs) bands (ev): -6.8541 -6.8541 0.2310 0.2310 4.4895 4.4895 5.5502 5.5502 5.7193 5.7193 9.1314 9.1314 9.6745 9.6745 10.6518 10.6518 12.9386 12.9386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3084-0.1225 ( 438 PWs) bands (ev): -6.6045 -6.6045 -0.4836 -0.4836 4.8140 4.8140 5.1227 5.1227 6.1485 6.1485 8.8346 8.8346 9.6266 9.6266 9.8826 9.8826 13.8661 13.8661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3084 0.0434 ( 441 PWs) bands (ev): -6.7252 -6.7252 -0.0512 -0.0512 4.1394 4.1394 4.7004 4.7004 6.6164 6.6164 8.8490 8.8490 10.2086 10.2086 10.8592 10.8592 12.9445 12.9445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3084 0.2093 ( 445 PWs) bands (ev): -6.4506 -6.4506 -0.2813 -0.2813 3.4105 3.4105 4.3488 4.3488 5.6382 5.6382 9.5981 9.5981 10.1836 10.1836 11.8919 11.8919 13.5849 13.5849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3084 0.3752 ( 446 PWs) bands (ev): -5.8014 -5.8014 -1.2165 -1.2165 2.8648 2.8648 3.8220 3.8220 4.9747 4.9747 10.1654 10.1654 11.1968 11.1968 11.6582 11.6582 13.0080 13.0080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3084-0.7862 ( 442 PWs) bands (ev): -4.8427 -4.8427 -2.5315 -2.5315 2.2839 2.2839 3.8191 3.8191 4.8172 4.8172 10.4572 10.4572 10.8976 10.8976 12.0656 12.0656 13.1703 13.1703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3084-0.6202 ( 441 PWs) bands (ev): -4.1729 -4.1729 -3.3871 -3.3871 2.0704 2.0704 4.4324 4.4324 4.9951 4.9951 9.5379 9.5379 9.9539 9.9539 12.5841 12.5841 15.0749 15.0749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3084-0.4543 ( 447 PWs) bands (ev): -5.2177 -5.2177 -2.3174 -2.3174 2.5580 2.5580 5.2910 5.2910 5.4407 5.4407 8.7622 8.7622 9.0028 9.0028 12.1940 12.1940 13.8051 13.8051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3084-0.2884 ( 442 PWs) bands (ev): -6.0915 -6.0915 -1.2836 -1.2836 3.7980 3.7980 5.3923 5.3923 6.1199 6.1199 8.3508 8.3508 8.8832 8.8832 10.8652 10.8652 13.5260 13.5260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4625-0.1838 ( 441 PWs) bands (ev): -5.6204 -5.6204 -2.2707 -2.2707 4.7618 4.7618 4.8570 4.8570 6.7079 6.7079 7.9513 7.9513 8.5697 8.5697 9.2903 9.2903 15.0081 15.0082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4625-0.0179 ( 439 PWs) bands (ev): -5.8870 -5.8870 -1.6181 -1.6181 3.9222 3.9222 4.2290 4.2290 6.3384 6.3384 8.9248 8.9248 9.8520 9.8520 10.3053 10.3053 13.6045 13.6045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4625 0.1480 ( 446 PWs) bands (ev): -5.8014 -5.8014 -1.2165 -1.2165 2.8648 2.8648 3.8220 3.8220 4.9747 4.9747 10.1654 10.1654 11.1968 11.1968 11.6582 11.6582 13.0080 13.0080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4625 0.3139 ( 442 PWs) bands (ev): -5.3922 -5.3922 -1.4372 -1.4372 2.2313 2.2313 3.6915 3.6915 3.9914 3.9914 9.2702 9.2702 12.7315 12.7315 13.0067 13.0067 14.2173 14.2173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4625-0.8474 ( 443 PWs) bands (ev): -4.7519 -4.7519 -2.1577 -2.1577 1.6870 1.6870 3.5002 3.5002 3.8651 3.8651 9.9307 9.9307 12.3240 12.3240 13.5347 13.5347 14.1395 14.1395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4625-0.6815 ( 439 PWs) bands (ev): -4.0716 -4.0716 -3.0800 -3.0800 1.4308 1.4308 3.9342 3.9342 4.0708 4.0708 10.9861 10.9861 11.2195 11.2195 12.8483 12.8483 14.1522 14.1522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4625-0.5156 ( 441 PWs) bands (ev): -4.1729 -4.1729 -3.3871 -3.3871 2.0704 2.0704 4.4324 4.4324 4.9951 4.9951 9.5379 9.5379 9.9539 9.9539 12.5841 12.5841 15.0749 15.0749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4625-0.3497 ( 442 PWs) bands (ev): -5.0190 -5.0190 -2.8787 -2.8787 3.5247 3.5247 4.9366 4.9366 6.1989 6.1989 8.2613 8.2613 8.5622 8.5622 10.6262 10.6262 14.9913 14.9913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6167 0.2450 ( 434 PWs) bands (ev): -4.7122 -4.7122 -3.4746 -3.4746 4.7409 4.7409 4.8183 4.8183 7.2564 7.2564 7.3298 7.3298 8.0410 8.0410 9.0659 9.0659 16.7987 16.7989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6167 0.4110 ( 438 PWs) bands (ev): -4.7979 -4.7979 -3.1491 -3.1491 3.6268 3.6268 4.4101 4.4101 6.1625 6.1625 8.7220 8.7220 8.8865 8.8865 10.3238 10.3238 15.7766 15.7766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6167 0.5769 ( 442 PWs) bands (ev): -4.8427 -4.8427 -2.5315 -2.5315 2.2839 2.2839 3.8191 3.8191 4.8172 4.8172 10.4572 10.4572 10.8976 10.8976 12.0656 12.0656 13.1703 13.1703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6167 0.7428 ( 443 PWs) bands (ev): -4.7519 -4.7519 -2.1577 -2.1577 1.6870 1.6870 3.5002 3.5002 3.8651 3.8651 9.9307 9.9307 12.3240 12.3240 13.5347 13.5347 14.1395 14.1395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6167-0.4186 ( 448 PWs) bands (ev): -4.6766 -4.6766 -2.1224 -2.1224 1.6687 1.6687 3.3702 3.3702 3.5626 3.5626 9.0753 9.0753 13.1313 13.1313 14.6275 14.6275 14.9404 14.9404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0903-0.0613 ( 434 PWs) bands (ev): -7.2223 -7.2223 1.1214 1.1214 5.0739 5.0739 5.4454 5.4454 5.6721 5.6721 9.5234 9.5234 10.2231 10.2231 10.4712 10.4712 13.5780 13.5780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0903 0.1046 ( 436 PWs) bands (ev): -7.1786 -7.1786 1.0002 1.0002 4.6421 4.6421 5.1789 5.1789 6.3961 6.3961 9.2444 9.2444 9.8194 9.8194 11.0319 11.0319 13.6190 13.6190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0903 0.2706 ( 441 PWs) bands (ev): -6.7252 -6.7252 -0.0512 -0.0512 4.1394 4.1394 4.7004 4.7004 6.6164 6.6164 8.8490 8.8490 10.2086 10.2086 10.8592 10.8592 12.9445 12.9445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0903 0.4365 ( 439 PWs) bands (ev): -5.8870 -5.8870 -1.6181 -1.6181 3.9222 3.9222 4.2290 4.2290 6.3384 6.3384 8.9248 8.9248 9.8520 9.8520 10.3053 10.3053 13.6045 13.6045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0903-0.7249 ( 438 PWs) bands (ev): -4.7979 -4.7979 -3.1491 -3.1491 3.6268 3.6268 4.4101 4.4101 6.1625 6.1625 8.7220 8.7220 8.8865 8.8865 10.3238 10.3238 15.7766 15.7766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0903-0.5590 ( 442 PWs) bands (ev): -5.0190 -5.0190 -2.8787 -2.8787 3.5247 3.5247 4.9366 4.9366 6.1989 6.1989 8.2613 8.2613 8.5622 8.5622 10.6262 10.6262 14.9913 14.9913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0903-0.3931 ( 442 PWs) bands (ev): -6.0915 -6.0915 -1.2836 -1.2836 3.7980 3.7980 5.3923 5.3923 6.1199 6.1199 8.3508 8.3508 8.8832 8.8832 10.8652 10.8652 13.5260 13.5260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0903-0.2272 ( 437 PWs) bands (ev): -6.8541 -6.8541 0.2310 0.2310 4.4895 4.4895 5.5502 5.5502 5.7193 5.7193 9.1314 9.1314 9.6745 9.6745 10.6518 10.6518 12.9386 12.9386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0639-0.1225 ( 436 PWs) bands (ev): -7.1786 -7.1786 1.0002 1.0002 4.6421 4.6421 5.1789 5.1789 6.3961 6.3961 9.2444 9.2444 9.8194 9.8194 11.0319 11.0319 13.6190 13.6190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0639 0.0434 ( 438 PWs) bands (ev): -7.2974 -7.2974 0.9761 0.9761 5.4456 5.4456 5.7451 5.7451 5.8526 5.8526 9.3121 9.3121 10.0897 10.0897 10.3031 10.3031 14.5271 14.5271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0639 0.2093 ( 443 PWs) bands (ev): -7.0045 -7.0045 0.2347 0.2347 4.2765 4.2765 5.7002 5.7002 6.9242 6.9242 8.9387 8.9387 9.5111 9.5111 10.8297 10.8297 14.0726 14.0726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0639 0.3752 ( 439 PWs) bands (ev): -6.3143 -6.3143 -1.0411 -1.0411 3.4102 3.4102 5.3118 5.3118 7.6844 7.6844 7.8671 7.8671 9.2247 9.2247 11.1712 11.1712 13.9865 13.9865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1309 0.1309 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0639-0.7862 ( 438 PWs) bands (ev): -5.2954 -5.2954 -2.5876 -2.5876 3.3696 3.3696 4.8116 4.8116 6.8198 6.8198 8.1926 8.1926 9.2558 9.2558 10.1689 10.1689 15.9644 15.9644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0639-0.6202 ( 444 PWs) bands (ev): -4.7395 -4.7395 -3.2672 -3.2672 3.9245 3.9245 4.4820 4.4820 5.9752 5.9752 8.6222 8.6222 9.3069 9.3069 9.6129 9.6129 14.5096 14.5096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0639-0.4543 ( 444 PWs) bands (ev): -5.7561 -5.7561 -1.8455 -1.8455 4.4316 4.4316 4.7729 4.7729 5.3496 5.3496 8.6414 8.6414 9.3195 9.3195 10.2716 10.2716 13.3587 13.3587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0639-0.2884 ( 436 PWs) bands (ev): -6.6528 -6.6528 -0.1472 -0.1472 4.5510 4.5510 4.7531 4.7531 5.9158 5.9158 8.7349 8.7349 9.7475 9.7475 11.0090 11.0090 13.2687 13.2687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2181-0.1838 ( 441 PWs) bands (ev): -6.7252 -6.7252 -0.0512 -0.0512 4.1394 4.1394 4.7004 4.7004 6.6164 6.6164 8.8490 8.8490 10.2086 10.2086 10.8592 10.8592 12.9445 12.9445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2181-0.0179 ( 443 PWs) bands (ev): -7.0045 -7.0045 0.2347 0.2347 4.2765 4.2765 5.7002 5.7002 6.9242 6.9242 8.9387 8.9387 9.5111 9.5111 10.8297 10.8297 14.0726 14.0726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2181 0.1480 ( 434 PWs) bands (ev): -6.8820 -6.8820 -0.0906 -0.0906 4.3745 4.3745 5.0025 5.0025 7.1201 7.1201 8.8257 8.8257 9.9777 9.9777 10.7879 10.7879 13.8392 13.8392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2181 0.3139 ( 432 PWs) bands (ev): -6.3664 -6.3664 -0.8092 -0.8092 3.2406 3.2406 4.5669 4.5669 6.7365 6.7365 9.3122 9.3122 10.1481 10.1481 11.4127 11.4127 13.6001 13.6001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2181-0.8474 ( 438 PWs) bands (ev): -5.5004 -5.5004 -1.9801 -1.9801 2.7229 2.7229 3.7486 3.7486 6.6926 6.6926 8.8014 8.8014 10.7924 10.7924 11.7390 11.7390 13.7151 13.7151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2181-0.6815 ( 435 PWs) bands (ev): -4.5450 -4.5450 -3.1567 -3.1567 3.0258 3.0258 3.1870 3.1870 6.4476 6.4476 8.4850 8.4850 10.8333 10.8333 11.2089 11.2089 14.8499 14.8499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2181-0.5156 ( 443 PWs) bands (ev): -5.0834 -5.0834 -2.4988 -2.4988 3.0331 3.0331 3.9610 3.9610 5.8003 5.8003 8.7977 8.7977 10.0569 10.0569 11.1426 11.1426 13.9526 13.9526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2181-0.3497 ( 445 PWs) bands (ev): -6.0596 -6.0596 -1.1014 -1.1014 3.4512 3.4512 4.8777 4.8777 5.3522 5.3522 9.2465 9.2465 9.8119 9.8119 10.9959 10.9959 13.1884 13.1884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3723-0.2450 ( 439 PWs) bands (ev): -5.8870 -5.8870 -1.6181 -1.6181 3.9222 3.9222 4.2290 4.2290 6.3384 6.3384 8.9248 8.9248 9.8520 9.8520 10.3053 10.3053 13.6045 13.6045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3723-0.0791 ( 439 PWs) bands (ev): -6.3143 -6.3143 -1.0411 -1.0411 3.4102 3.4102 5.3118 5.3118 7.6844 7.6844 7.8671 7.8671 9.2247 9.2247 11.1712 11.1712 13.9864 13.9865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1309 0.1309 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3723 0.0868 ( 432 PWs) bands (ev): -6.3664 -6.3664 -0.8092 -0.8092 3.2406 3.2406 4.5669 4.5669 6.7365 6.7365 9.3122 9.3122 10.1481 10.1481 11.4127 11.4127 13.6001 13.6001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3723 0.2527 ( 435 PWs) bands (ev): -6.0481 -6.0481 -1.0059 -1.0059 2.6802 2.6802 4.1986 4.1986 5.3316 5.3316 9.9189 9.9189 11.5182 11.5182 11.7719 11.7719 13.8509 13.8509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3723-0.9087 ( 440 PWs) bands (ev): -5.3965 -5.3965 -1.6456 -1.6456 2.0744 2.0744 3.1993 3.1993 5.4052 5.4052 10.1281 10.1281 11.4924 11.4924 12.8469 12.8469 13.9200 13.9200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3723-0.7428 ( 443 PWs) bands (ev): -4.5146 -4.5146 -2.6811 -2.6811 1.8934 1.8934 2.6203 2.6203 5.7562 5.7562 9.6902 9.6902 12.1760 12.1760 13.0127 13.0127 13.5391 13.5391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3723-0.5769 ( 438 PWs) bands (ev): -4.1657 -4.1657 -3.2109 -3.2109 1.8662 1.8662 3.3163 3.3163 5.8346 5.8346 8.7832 8.7832 11.5924 11.5924 12.7179 12.7179 14.6902 14.6902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3723-0.4110 ( 445 PWs) bands (ev): -5.1157 -5.1157 -2.3831 -2.3831 2.5823 2.5823 4.6355 4.6355 5.1896 5.1896 8.8201 8.8201 10.4780 10.4780 11.8242 11.8242 13.5106 13.5106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7070 0.1838 ( 438 PWs) bands (ev): -4.7979 -4.7979 -3.1491 -3.1491 3.6268 3.6268 4.4101 4.4101 6.1625 6.1625 8.7220 8.7220 8.8865 8.8865 10.3238 10.3238 15.7766 15.7766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7070 0.3497 ( 438 PWs) bands (ev): -5.2954 -5.2954 -2.5876 -2.5876 3.3696 3.3696 4.8116 4.8116 6.8198 6.8198 8.1926 8.1926 9.2558 9.2558 10.1689 10.1689 15.9644 15.9644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7070 0.5156 ( 438 PWs) bands (ev): -5.5004 -5.5004 -1.9801 -1.9801 2.7229 2.7229 3.7486 3.7486 6.6926 6.6926 8.8014 8.8014 10.7924 10.7924 11.7390 11.7390 13.7151 13.7151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7070 0.6815 ( 440 PWs) bands (ev): -5.3965 -5.3965 -1.6456 -1.6456 2.0744 2.0744 3.1993 3.1993 5.4052 5.4052 10.1281 10.1281 11.4924 11.4924 12.8469 12.8469 13.9200 13.9200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7070-0.4798 ( 435 PWs) bands (ev): -5.0327 -5.0327 -1.8423 -1.8423 1.4996 1.4996 3.6849 3.6849 4.1859 4.1859 9.5135 9.5135 12.4946 12.4946 14.2958 14.2958 14.3370 14.3370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7070-0.3139 ( 440 PWs) bands (ev): -4.5359 -4.5359 -2.4166 -2.4166 1.5140 1.5140 2.8756 2.8756 4.7367 4.7367 9.9842 9.9842 11.6799 11.6799 14.2696 14.2696 14.5250 14.5250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7070-0.1480 ( 444 PWs) bands (ev): -4.1084 -4.1084 -3.1056 -3.1056 1.6334 1.6334 3.1307 3.1307 5.2569 5.2569 9.4557 9.4557 12.1446 12.1446 13.4347 13.4347 13.6622 13.6622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7070 0.0179 ( 444 PWs) bands (ev): -4.1538 -4.1538 -3.4882 -3.4882 2.2867 2.2867 4.4142 4.4142 5.2957 5.2957 8.3959 8.3959 11.1726 11.1726 11.7357 11.7357 15.3485 15.3485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5528 0.1225 ( 442 PWs) bands (ev): -5.0190 -5.0190 -2.8787 -2.8787 3.5247 3.5247 4.9366 4.9366 6.1989 6.1989 8.2613 8.2613 8.5622 8.5622 10.6262 10.6262 14.9913 14.9913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5528 0.2884 ( 444 PWs) bands (ev): -4.7395 -4.7395 -3.2672 -3.2672 3.9245 3.9245 4.4820 4.4820 5.9752 5.9752 8.6222 8.6222 9.3069 9.3069 9.6129 9.6129 14.5096 14.5096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5528 0.4543 ( 435 PWs) bands (ev): -4.5450 -4.5450 -3.1567 -3.1567 3.0258 3.0258 3.1870 3.1870 6.4476 6.4476 8.4850 8.4850 10.8333 10.8333 11.2089 11.2089 14.8499 14.8499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5528 0.6202 ( 443 PWs) bands (ev): -4.5146 -4.5146 -2.6811 -2.6811 1.8934 1.8934 2.6203 2.6203 5.7562 5.7562 9.6902 9.6902 12.1760 12.1760 13.0127 13.0127 13.5391 13.5391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5528-0.5411 ( 440 PWs) bands (ev): -4.5359 -4.5359 -2.4166 -2.4166 1.5140 1.5140 2.8756 2.8756 4.7367 4.7367 9.9842 9.9842 11.6799 11.6799 14.2696 14.2696 14.5250 14.5250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5528-0.3752 ( 439 PWs) bands (ev): -4.7068 -4.7068 -2.3173 -2.3173 1.8944 1.8944 3.5939 3.5939 3.8787 3.8787 9.3123 9.3123 12.3593 12.3593 13.8544 13.8544 13.9686 13.9686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5528-0.2093 ( 446 PWs) bands (ev): -4.9741 -4.9741 -2.1984 -2.1984 2.3388 2.3388 3.4532 3.4532 4.6274 4.6274 9.8354 9.8354 11.1902 11.1902 12.3405 12.3405 13.9450 13.9450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5528-0.0434 ( 445 PWs) bands (ev): -5.1157 -5.1157 -2.3831 -2.3831 2.5823 2.5823 4.6355 4.6355 5.1896 5.1896 8.8201 8.8201 10.4780 10.4780 11.8242 11.8242 13.5106 13.5106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3986 0.0613 ( 442 PWs) bands (ev): -6.0915 -6.0915 -1.2836 -1.2836 3.7980 3.7980 5.3923 5.3923 6.1199 6.1199 8.3508 8.3508 8.8832 8.8832 10.8652 10.8652 13.5260 13.5260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3986 0.2272 ( 444 PWs) bands (ev): -5.7561 -5.7561 -1.8455 -1.8455 4.4316 4.4316 4.7729 4.7729 5.3496 5.3496 8.6414 8.6414 9.3195 9.3195 10.2716 10.2716 13.3587 13.3587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3986 0.3931 ( 443 PWs) bands (ev): -5.0834 -5.0834 -2.4988 -2.4988 3.0331 3.0331 3.9610 3.9610 5.8003 5.8003 8.7977 8.7977 10.0569 10.0569 11.1426 11.1426 13.9526 13.9526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3986 0.5590 ( 438 PWs) bands (ev): -4.1657 -4.1657 -3.2109 -3.2109 1.8662 1.8662 3.3163 3.3163 5.8346 5.8346 8.7832 8.7832 11.5924 11.5924 12.7179 12.7179 14.6902 14.6902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3986-0.6024 ( 444 PWs) bands (ev): -4.1084 -4.1084 -3.1056 -3.1056 1.6334 1.6334 3.1307 3.1307 5.2569 5.2569 9.4557 9.4557 12.1446 12.1446 13.4347 13.4347 13.6622 13.6622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3986-0.4365 ( 446 PWs) bands (ev): -4.9741 -4.9741 -2.1984 -2.1984 2.3388 2.3388 3.4532 3.4532 4.6274 4.6274 9.8354 9.8354 11.1902 11.1902 12.3405 12.3405 13.9450 13.9450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3986-0.2706 ( 441 PWs) bands (ev): -5.6691 -5.6691 -1.4795 -1.4795 3.4407 3.4407 3.9758 3.9758 4.4102 4.4102 9.3810 9.3810 10.8969 10.8969 11.6802 11.6802 13.3475 13.3475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3986-0.1046 ( 445 PWs) bands (ev): -6.0596 -6.0596 -1.1014 -1.1014 3.4512 3.4512 4.8777 4.8777 5.3522 5.3522 9.2465 9.2465 9.8119 9.8119 10.9959 10.9959 13.1884 13.1884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2444 0.0000 ( 437 PWs) bands (ev): -6.8541 -6.8541 0.2310 0.2310 4.4895 4.4895 5.5502 5.5502 5.7193 5.7193 9.1314 9.1314 9.6745 9.6745 10.6518 10.6518 12.9386 12.9386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2444 0.1659 ( 436 PWs) bands (ev): -6.6528 -6.6528 -0.1472 -0.1472 4.5510 4.5510 4.7531 4.7531 5.9158 5.9158 8.7349 8.7349 9.7475 9.7475 11.0090 11.0090 13.2687 13.2687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2444 0.3318 ( 445 PWs) bands (ev): -6.0596 -6.0596 -1.1014 -1.1014 3.4512 3.4512 4.8777 4.8777 5.3522 5.3522 9.2465 9.2465 9.8119 9.8119 10.9959 10.9959 13.1884 13.1884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2444 0.4977 ( 445 PWs) bands (ev): -5.1157 -5.1157 -2.3831 -2.3831 2.5823 2.5823 4.6355 4.6355 5.1896 5.1896 8.8201 8.8201 10.4780 10.4780 11.8242 11.8242 13.5106 13.5106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2444-0.6636 ( 444 PWs) bands (ev): -4.1538 -4.1538 -3.4882 -3.4882 2.2867 2.2867 4.4142 4.4142 5.2957 5.2957 8.3959 8.3959 11.1726 11.1726 11.7357 11.7357 15.3485 15.3485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2444-0.4977 ( 445 PWs) bands (ev): -5.1157 -5.1157 -2.3831 -2.3831 2.5823 2.5823 4.6355 4.6355 5.1896 5.1896 8.8201 8.8201 10.4780 10.4780 11.8242 11.8242 13.5106 13.5106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2444-0.3318 ( 445 PWs) bands (ev): -6.0596 -6.0596 -1.1014 -1.1014 3.4512 3.4512 4.8777 4.8777 5.3522 5.3522 9.2465 9.2465 9.8119 9.8119 10.9959 10.9959 13.1884 13.1884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2444-0.1659 ( 436 PWs) bands (ev): -6.6528 -6.6528 -0.1472 -0.1472 4.5510 4.5510 4.7531 4.7531 5.9158 5.9158 8.7349 8.7349 9.7475 9.7475 11.0090 11.0090 13.2687 13.2687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1805-0.1225 ( 438 PWs) bands (ev): -6.6045 -6.6045 -0.4836 -0.4836 4.8140 4.8140 5.1227 5.1227 6.1485 6.1485 8.8346 8.8346 9.6266 9.6266 9.8826 9.8826 13.8661 13.8661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1805 0.0434 ( 441 PWs) bands (ev): -6.7252 -6.7252 -0.0512 -0.0512 4.1394 4.1394 4.7004 4.7004 6.6164 6.6164 8.8490 8.8490 10.2086 10.2086 10.8592 10.8592 12.9445 12.9445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1805 0.2093 ( 445 PWs) bands (ev): -6.4506 -6.4506 -0.2813 -0.2813 3.4105 3.4105 4.3488 4.3488 5.6382 5.6382 9.5981 9.5981 10.1836 10.1836 11.8919 11.8919 13.5849 13.5849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1805 0.3752 ( 446 PWs) bands (ev): -5.8014 -5.8014 -1.2165 -1.2165 2.8648 2.8648 3.8220 3.8220 4.9747 4.9747 10.1654 10.1654 11.1968 11.1968 11.6582 11.6582 13.0080 13.0080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1805-0.7862 ( 442 PWs) bands (ev): -4.8427 -4.8427 -2.5315 -2.5315 2.2839 2.2839 3.8191 3.8191 4.8172 4.8172 10.4572 10.4572 10.8976 10.8976 12.0656 12.0656 13.1703 13.1703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1805-0.6202 ( 441 PWs) bands (ev): -4.1729 -4.1729 -3.3871 -3.3871 2.0704 2.0704 4.4324 4.4324 4.9951 4.9951 9.5379 9.5379 9.9539 9.9539 12.5841 12.5841 15.0749 15.0749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1805-0.4543 ( 447 PWs) bands (ev): -5.2177 -5.2177 -2.3174 -2.3174 2.5580 2.5580 5.2910 5.2910 5.4407 5.4407 8.7622 8.7622 9.0028 9.0028 12.1940 12.1940 13.8051 13.8051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1805-0.2884 ( 442 PWs) bands (ev): -6.0915 -6.0915 -1.2836 -1.2836 3.7980 3.7980 5.3923 5.3923 6.1199 6.1199 8.3508 8.3508 8.8832 8.8832 10.8652 10.8652 13.5260 13.5260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0263-0.1838 ( 441 PWs) bands (ev): -6.7252 -6.7252 -0.0512 -0.0512 4.1394 4.1394 4.7004 4.7004 6.6164 6.6164 8.8490 8.8490 10.2086 10.2086 10.8592 10.8592 12.9445 12.9445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0263-0.0179 ( 443 PWs) bands (ev): -7.0045 -7.0045 0.2347 0.2347 4.2765 4.2765 5.7002 5.7002 6.9242 6.9242 8.9387 8.9387 9.5111 9.5111 10.8297 10.8297 14.0726 14.0726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0263 0.1480 ( 434 PWs) bands (ev): -6.8820 -6.8820 -0.0906 -0.0906 4.3745 4.3745 5.0025 5.0025 7.1201 7.1201 8.8257 8.8257 9.9777 9.9777 10.7879 10.7879 13.8392 13.8392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0263 0.3139 ( 432 PWs) bands (ev): -6.3664 -6.3664 -0.8092 -0.8092 3.2406 3.2406 4.5669 4.5669 6.7365 6.7365 9.3122 9.3122 10.1481 10.1481 11.4127 11.4127 13.6001 13.6001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0263-0.8474 ( 438 PWs) bands (ev): -5.5004 -5.5004 -1.9801 -1.9801 2.7229 2.7229 3.7486 3.7486 6.6926 6.6926 8.8014 8.8014 10.7924 10.7924 11.7390 11.7390 13.7151 13.7151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0263-0.6815 ( 435 PWs) bands (ev): -4.5450 -4.5450 -3.1567 -3.1567 3.0258 3.0258 3.1870 3.1870 6.4476 6.4476 8.4850 8.4850 10.8333 10.8333 11.2089 11.2089 14.8499 14.8499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0263-0.5156 ( 443 PWs) bands (ev): -5.0834 -5.0834 -2.4988 -2.4988 3.0331 3.0331 3.9610 3.9610 5.8003 5.8003 8.7977 8.7977 10.0569 10.0569 11.1426 11.1426 13.9526 13.9526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0263-0.3497 ( 445 PWs) bands (ev): -6.0596 -6.0596 -1.1014 -1.1014 3.4512 3.4512 4.8777 4.8777 5.3522 5.3522 9.2465 9.2465 9.8119 9.8119 10.9959 10.9959 13.1884 13.1884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1278-0.2450 ( 445 PWs) bands (ev): -6.4506 -6.4506 -0.2813 -0.2813 3.4105 3.4105 4.3488 4.3488 5.6382 5.6382 9.5981 9.5981 10.1836 10.1836 11.8919 11.8919 13.5849 13.5849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1278-0.0791 ( 434 PWs) bands (ev): -6.8820 -6.8820 -0.0906 -0.0906 4.3745 4.3745 5.0025 5.0025 7.1201 7.1201 8.8257 8.8257 9.9777 9.9777 10.7879 10.7879 13.8392 13.8392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1278 0.0868 ( 441 PWs) bands (ev): -6.9242 -6.9242 -0.5122 -0.5122 5.5519 5.5519 5.8042 5.8042 6.5872 6.5872 9.2264 9.2264 9.4966 9.4966 9.5594 9.5594 14.3147 14.3149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1278 0.2527 ( 435 PWs) bands (ev): -6.5754 -6.5754 -1.0145 -1.0145 3.9091 3.9091 5.7535 5.7535 7.8486 7.8486 8.3096 8.3096 8.9100 8.9100 11.0472 11.0472 14.7207 14.7208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3688 0.3688 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1278-0.9087 ( 430 PWs) bands (ev): -5.8651 -5.8651 -1.6870 -1.6870 2.4560 2.4560 5.0667 5.0667 6.8505 6.8505 9.0428 9.0428 9.4276 9.4276 12.4668 12.4668 14.7954 14.7955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1278-0.7428 ( 432 PWs) bands (ev): -4.9255 -4.9255 -2.6796 -2.6796 2.1123 2.1123 4.3798 4.3798 5.7220 5.7220 9.4890 9.4890 10.1339 10.1339 12.3762 12.3762 14.5913 14.5913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1278-0.5769 ( 443 PWs) bands (ev): -4.7496 -4.7496 -2.7899 -2.7899 2.6812 2.6812 3.9924 3.9924 4.7947 4.7947 9.5023 9.5023 10.8962 10.8962 11.5853 11.5853 13.3620 13.3620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1278-0.4110 ( 441 PWs) bands (ev): -5.6691 -5.6691 -1.4795 -1.4795 3.4407 3.4407 3.9758 3.9758 4.4102 4.4102 9.3810 9.3810 10.8969 10.8969 11.6802 11.6802 13.3475 13.3475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2820-0.3063 ( 446 PWs) bands (ev): -5.8014 -5.8014 -1.2165 -1.2165 2.8648 2.8648 3.8220 3.8220 4.9747 4.9747 10.1654 10.1654 11.1968 11.1968 11.6582 11.6582 13.0080 13.0080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2820-0.1404 ( 432 PWs) bands (ev): -6.3664 -6.3664 -0.8092 -0.8092 3.2406 3.2406 4.5669 4.5669 6.7365 6.7365 9.3122 9.3122 10.1481 10.1481 11.4127 11.4127 13.6001 13.6001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2820 0.0255 ( 435 PWs) bands (ev): -6.5754 -6.5754 -1.0145 -1.0145 3.9091 3.9091 5.7535 5.7535 7.8486 7.8486 8.3096 8.3096 8.9100 8.9100 11.0472 11.0472 14.7207 14.7207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3688 0.3688 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2820 0.1914 ( 435 PWs) bands (ev): -6.4129 -6.4129 -1.3621 -1.3621 4.2503 4.2503 5.0058 5.0058 6.9572 6.9572 9.0581 9.0581 10.0363 10.0363 10.4395 10.4395 14.0958 14.0958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2820-0.9699 ( 431 PWs) bands (ev): -5.8991 -5.8991 -1.6957 -1.6957 2.8004 2.8004 4.2271 4.2271 7.0434 7.0434 8.7902 8.7902 11.0207 11.0207 11.6487 11.6487 14.4336 14.4336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2820-0.8040 ( 435 PWs) bands (ev): -5.1105 -5.1105 -2.2421 -2.2421 1.8811 1.8811 3.2498 3.2498 6.8510 6.8510 8.7293 8.7293 11.6598 11.6598 13.0173 13.0173 14.8229 14.8229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2820-0.6381 ( 437 PWs) bands (ev): -4.4449 -4.4449 -2.8424 -2.8424 1.9701 1.9701 2.8124 2.8124 5.7845 5.7845 9.3323 9.3323 11.3789 11.3789 13.1260 13.1260 14.3636 14.3636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2820-0.4722 ( 446 PWs) bands (ev): -4.9741 -4.9741 -2.1984 -2.1984 2.3388 2.3388 3.4532 3.4532 4.6274 4.6274 9.8354 9.8354 11.1902 11.1902 12.3405 12.3405 13.9450 13.9450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7973 0.1225 ( 442 PWs) bands (ev): -4.8427 -4.8427 -2.5315 -2.5315 2.2839 2.2839 3.8191 3.8191 4.8172 4.8172 10.4572 10.4572 10.8976 10.8976 12.0656 12.0656 13.1703 13.1703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7973 0.2884 ( 438 PWs) bands (ev): -5.5004 -5.5004 -1.9801 -1.9801 2.7229 2.7229 3.7486 3.7486 6.6926 6.6926 8.8014 8.8014 10.7924 10.7924 11.7390 11.7390 13.7151 13.7151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7973 0.4543 ( 430 PWs) bands (ev): -5.8651 -5.8651 -1.6870 -1.6870 2.4560 2.4560 5.0667 5.0667 6.8505 6.8505 9.0428 9.0428 9.4276 9.4276 12.4668 12.4668 14.7954 14.7955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7973 0.6202 ( 431 PWs) bands (ev): -5.8991 -5.8991 -1.6957 -1.6957 2.8004 2.8004 4.2271 4.2271 7.0434 7.0434 8.7902 8.7902 11.0207 11.0207 11.6487 11.6487 14.4336 14.4336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7973-0.5411 ( 435 PWs) bands (ev): -5.6135 -5.6135 -1.8348 -1.8348 2.2400 2.2400 4.2994 4.2994 5.4984 5.4984 10.2109 10.2109 11.0170 11.0170 12.4921 12.4921 14.0028 14.0028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7973-0.3752 ( 437 PWs) bands (ev): -5.0581 -5.0581 -2.1307 -2.1307 1.6832 1.6832 3.0142 3.0142 6.1810 6.1810 9.5410 9.5410 11.6261 11.6261 13.3969 13.3969 14.6293 14.6293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7973-0.2093 ( 438 PWs) bands (ev): -4.3533 -4.3533 -2.7510 -2.7510 1.8805 1.8805 2.0171 2.0171 6.4407 6.4407 8.9536 8.9536 12.8347 12.8347 12.9625 12.9625 14.7750 14.7750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7973-0.0434 ( 444 PWs) bands (ev): -4.1084 -4.1084 -3.1056 -3.1056 1.6334 1.6334 3.1307 3.1307 5.2569 5.2569 9.4557 9.4557 12.1446 12.1446 13.4347 13.4347 13.6622 13.6622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6431 0.0613 ( 441 PWs) bands (ev): -4.1729 -4.1729 -3.3871 -3.3871 2.0704 2.0704 4.4324 4.4324 4.9951 4.9951 9.5379 9.5379 9.9539 9.9539 12.5841 12.5841 15.0749 15.0750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6431 0.2272 ( 435 PWs) bands (ev): -4.5450 -4.5450 -3.1567 -3.1567 3.0258 3.0258 3.1870 3.1870 6.4476 6.4476 8.4850 8.4850 10.8333 10.8333 11.2089 11.2089 14.8499 14.8499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6431 0.3931 ( 432 PWs) bands (ev): -4.9255 -4.9255 -2.6796 -2.6796 2.1123 2.1123 4.3798 4.3798 5.7220 5.7220 9.4890 9.4890 10.1339 10.1339 12.3762 12.3762 14.5913 14.5913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6431 0.5590 ( 435 PWs) bands (ev): -5.1105 -5.1105 -2.2421 -2.2421 1.8811 1.8811 3.2498 3.2498 6.8510 6.8510 8.7293 8.7293 11.6598 11.6598 13.0173 13.0173 14.8229 14.8229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6431-0.6024 ( 437 PWs) bands (ev): -5.0581 -5.0581 -2.1307 -2.1307 1.6832 1.6832 3.0142 3.0142 6.1810 6.1810 9.5410 9.5410 11.6261 11.6261 13.3969 13.3969 14.6293 14.6293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6431-0.4365 ( 435 PWs) bands (ev): -4.8021 -4.8021 -2.4013 -2.4013 1.4450 1.4450 3.9350 3.9350 4.8223 4.8223 9.9390 9.9390 11.3771 11.3771 13.8759 13.8759 14.1409 14.1409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6431-0.2706 ( 437 PWs) bands (ev): -4.4449 -4.4449 -2.8424 -2.8424 1.9701 1.9701 2.8124 2.8124 5.7845 5.7845 9.3323 9.3323 11.3789 11.3789 13.1260 13.1260 14.3636 14.3636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6431-0.1046 ( 438 PWs) bands (ev): -4.1657 -4.1657 -3.2109 -3.2109 1.8662 1.8662 3.3163 3.3163 5.8346 5.8346 8.7832 8.7832 11.5924 11.5924 12.7179 12.7180 14.6902 14.6903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4889 0.0000 ( 447 PWs) bands (ev): -5.2177 -5.2177 -2.3174 -2.3174 2.5580 2.5580 5.2910 5.2910 5.4407 5.4407 8.7622 8.7622 9.0028 9.0028 12.1940 12.1940 13.8051 13.8051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4889 0.1659 ( 443 PWs) bands (ev): -5.0834 -5.0834 -2.4988 -2.4988 3.0331 3.0331 3.9610 3.9610 5.8003 5.8003 8.7977 8.7977 10.0569 10.0569 11.1426 11.1426 13.9526 13.9526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4889 0.3318 ( 443 PWs) bands (ev): -4.7496 -4.7496 -2.7899 -2.7899 2.6812 2.6812 3.9924 3.9924 4.7947 4.7947 9.5023 9.5023 10.8962 10.8962 11.5853 11.5853 13.3620 13.3620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4889 0.4977 ( 437 PWs) bands (ev): -4.4449 -4.4449 -2.8424 -2.8424 1.9701 1.9701 2.8124 2.8124 5.7845 5.7845 9.3323 9.3323 11.3789 11.3789 13.1260 13.1260 14.3636 14.3636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4889-0.6636 ( 438 PWs) bands (ev): -4.3533 -4.3533 -2.7510 -2.7510 1.8805 1.8805 2.0171 2.0171 6.4407 6.4407 8.9536 8.9536 12.8347 12.8347 12.9625 12.9625 14.7750 14.7750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4889-0.4977 ( 437 PWs) bands (ev): -4.4449 -4.4449 -2.8424 -2.8424 1.9701 1.9701 2.8124 2.8124 5.7845 5.7845 9.3323 9.3323 11.3789 11.3789 13.1260 13.1260 14.3636 14.3636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4889-0.3318 ( 443 PWs) bands (ev): -4.7496 -4.7496 -2.7899 -2.7899 2.6812 2.6812 3.9924 3.9924 4.7947 4.7947 9.5023 9.5023 10.8962 10.8962 11.5853 11.5853 13.3620 13.3620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4889-0.1659 ( 443 PWs) bands (ev): -5.0834 -5.0834 -2.4988 -2.4988 3.0331 3.0331 3.9610 3.9610 5.8003 5.8003 8.7977 8.7977 10.0569 10.0569 11.1426 11.1426 13.9526 13.9526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3347-0.0613 ( 442 PWs) bands (ev): -6.0915 -6.0915 -1.2836 -1.2836 3.7980 3.7980 5.3923 5.3923 6.1199 6.1199 8.3508 8.3508 8.8832 8.8832 10.8652 10.8652 13.5260 13.5260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3347 0.1046 ( 445 PWs) bands (ev): -6.0596 -6.0596 -1.1014 -1.1014 3.4512 3.4512 4.8777 4.8777 5.3522 5.3522 9.2465 9.2465 9.8119 9.8119 10.9959 10.9959 13.1884 13.1884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3347 0.2706 ( 441 PWs) bands (ev): -5.6691 -5.6691 -1.4795 -1.4795 3.4407 3.4407 3.9758 3.9758 4.4102 4.4102 9.3810 9.3810 10.8969 10.8969 11.6802 11.6802 13.3475 13.3475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3347 0.4365 ( 446 PWs) bands (ev): -4.9741 -4.9741 -2.1984 -2.1984 2.3388 2.3388 3.4532 3.4532 4.6274 4.6274 9.8354 9.8354 11.1902 11.1902 12.3405 12.3405 13.9450 13.9450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3347-0.7249 ( 444 PWs) bands (ev): -4.1084 -4.1084 -3.1056 -3.1056 1.6334 1.6334 3.1307 3.1307 5.2569 5.2569 9.4557 9.4557 12.1446 12.1446 13.4347 13.4347 13.6622 13.6622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3347-0.5590 ( 438 PWs) bands (ev): -4.1657 -4.1657 -3.2109 -3.2109 1.8662 1.8662 3.3163 3.3163 5.8346 5.8346 8.7832 8.7832 11.5924 11.5924 12.7179 12.7179 14.6902 14.6902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3347-0.3931 ( 443 PWs) bands (ev): -5.0834 -5.0834 -2.4988 -2.4988 3.0331 3.0331 3.9610 3.9610 5.8003 5.8003 8.7977 8.7977 10.0569 10.0569 11.1426 11.1426 13.9526 13.9526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3347-0.2272 ( 444 PWs) bands (ev): -5.7561 -5.7561 -1.8455 -1.8455 4.4316 4.4316 4.7729 4.7729 5.3496 5.3496 8.6414 8.6414 9.3195 9.3195 10.2716 10.2716 13.3587 13.3587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2708-0.1838 ( 441 PWs) bands (ev): -5.6204 -5.6204 -2.2707 -2.2707 4.7618 4.7618 4.8570 4.8570 6.7079 6.7079 7.9513 7.9513 8.5697 8.5697 9.2903 9.2903 15.0081 15.0081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2708-0.0179 ( 439 PWs) bands (ev): -5.8870 -5.8870 -1.6181 -1.6181 3.9222 3.9222 4.2290 4.2290 6.3384 6.3384 8.9248 8.9248 9.8520 9.8520 10.3053 10.3053 13.6045 13.6045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2708 0.1480 ( 446 PWs) bands (ev): -5.8014 -5.8014 -1.2165 -1.2165 2.8648 2.8648 3.8220 3.8220 4.9747 4.9747 10.1654 10.1654 11.1968 11.1968 11.6582 11.6582 13.0080 13.0080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2708 0.3139 ( 442 PWs) bands (ev): -5.3922 -5.3922 -1.4372 -1.4372 2.2313 2.2313 3.6915 3.6915 3.9914 3.9914 9.2702 9.2702 12.7315 12.7315 13.0067 13.0067 14.2173 14.2173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2708-0.8474 ( 443 PWs) bands (ev): -4.7519 -4.7519 -2.1577 -2.1577 1.6870 1.6870 3.5002 3.5002 3.8651 3.8651 9.9307 9.9307 12.3240 12.3240 13.5347 13.5347 14.1395 14.1395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2708-0.6815 ( 439 PWs) bands (ev): -4.0716 -4.0716 -3.0800 -3.0800 1.4308 1.4308 3.9342 3.9342 4.0708 4.0708 10.9861 10.9861 11.2195 11.2195 12.8483 12.8483 14.1522 14.1522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2708-0.5156 ( 441 PWs) bands (ev): -4.1729 -4.1729 -3.3871 -3.3871 2.0704 2.0704 4.4324 4.4324 4.9951 4.9951 9.5379 9.5379 9.9539 9.9539 12.5841 12.5841 15.0749 15.0749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2708-0.3497 ( 442 PWs) bands (ev): -5.0190 -5.0190 -2.8787 -2.8787 3.5247 3.5247 4.9366 4.9366 6.1989 6.1989 8.2613 8.2613 8.5622 8.5622 10.6262 10.6262 14.9913 14.9913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1166-0.2450 ( 439 PWs) bands (ev): -5.8870 -5.8870 -1.6181 -1.6181 3.9222 3.9222 4.2290 4.2290 6.3384 6.3384 8.9248 8.9248 9.8520 9.8520 10.3053 10.3053 13.6045 13.6045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1166-0.0791 ( 439 PWs) bands (ev): -6.3143 -6.3143 -1.0411 -1.0411 3.4102 3.4102 5.3118 5.3118 7.6844 7.6844 7.8671 7.8671 9.2247 9.2247 11.1712 11.1712 13.9864 13.9865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1309 0.1309 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1166 0.0868 ( 432 PWs) bands (ev): -6.3664 -6.3664 -0.8092 -0.8092 3.2406 3.2406 4.5669 4.5669 6.7365 6.7365 9.3122 9.3122 10.1481 10.1481 11.4127 11.4127 13.6001 13.6001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1166 0.2527 ( 435 PWs) bands (ev): -6.0481 -6.0481 -1.0059 -1.0059 2.6802 2.6802 4.1986 4.1986 5.3316 5.3316 9.9189 9.9189 11.5182 11.5182 11.7719 11.7719 13.8509 13.8509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1166-0.9087 ( 440 PWs) bands (ev): -5.3965 -5.3965 -1.6456 -1.6456 2.0744 2.0744 3.1993 3.1993 5.4052 5.4052 10.1281 10.1281 11.4924 11.4924 12.8469 12.8469 13.9200 13.9200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1166-0.7428 ( 443 PWs) bands (ev): -4.5146 -4.5146 -2.6811 -2.6811 1.8934 1.8934 2.6203 2.6203 5.7562 5.7562 9.6902 9.6902 12.1760 12.1760 13.0127 13.0127 13.5391 13.5391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1166-0.5769 ( 438 PWs) bands (ev): -4.1657 -4.1657 -3.2109 -3.2109 1.8662 1.8662 3.3163 3.3163 5.8346 5.8346 8.7832 8.7832 11.5924 11.5924 12.7179 12.7179 14.6902 14.6902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1166-0.4110 ( 445 PWs) bands (ev): -5.1157 -5.1157 -2.3831 -2.3831 2.5823 2.5823 4.6355 4.6355 5.1896 5.1896 8.8201 8.8201 10.4780 10.4780 11.8242 11.8242 13.5106 13.5106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0376-0.3063 ( 446 PWs) bands (ev): -5.8014 -5.8014 -1.2165 -1.2165 2.8648 2.8648 3.8220 3.8220 4.9747 4.9747 10.1654 10.1654 11.1968 11.1968 11.6582 11.6582 13.0080 13.0080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0376-0.1404 ( 432 PWs) bands (ev): -6.3664 -6.3664 -0.8092 -0.8092 3.2406 3.2406 4.5669 4.5669 6.7365 6.7365 9.3122 9.3122 10.1481 10.1481 11.4127 11.4127 13.6001 13.6001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0376 0.0255 ( 435 PWs) bands (ev): -6.5754 -6.5754 -1.0145 -1.0145 3.9091 3.9091 5.7535 5.7535 7.8486 7.8486 8.3096 8.3096 8.9100 8.9100 11.0472 11.0472 14.7207 14.7208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3688 0.3688 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0376 0.1914 ( 435 PWs) bands (ev): -6.4129 -6.4129 -1.3621 -1.3621 4.2503 4.2503 5.0058 5.0058 6.9572 6.9572 9.0581 9.0581 10.0363 10.0363 10.4395 10.4395 14.0958 14.0958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0376-0.9699 ( 431 PWs) bands (ev): -5.8991 -5.8991 -1.6957 -1.6957 2.8004 2.8004 4.2271 4.2271 7.0434 7.0434 8.7902 8.7902 11.0207 11.0207 11.6487 11.6487 14.4336 14.4336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0376-0.8040 ( 435 PWs) bands (ev): -5.1105 -5.1105 -2.2421 -2.2421 1.8811 1.8811 3.2498 3.2498 6.8510 6.8510 8.7293 8.7293 11.6598 11.6598 13.0173 13.0173 14.8229 14.8230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0376-0.6381 ( 437 PWs) bands (ev): -4.4449 -4.4449 -2.8424 -2.8424 1.9701 1.9701 2.8124 2.8124 5.7845 5.7845 9.3323 9.3323 11.3789 11.3789 13.1260 13.1260 14.3636 14.3636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0376-0.4722 ( 446 PWs) bands (ev): -4.9741 -4.9741 -2.1984 -2.1984 2.3388 2.3388 3.4532 3.4532 4.6274 4.6274 9.8354 9.8354 11.1902 11.1902 12.3405 12.3405 13.9450 13.9450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1918-0.3676 ( 442 PWs) bands (ev): -5.3922 -5.3922 -1.4372 -1.4372 2.2313 2.2313 3.6915 3.6915 3.9914 3.9914 9.2702 9.2702 12.7315 12.7315 13.0067 13.0067 14.2173 14.2173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1918-0.2017 ( 435 PWs) bands (ev): -6.0481 -6.0481 -1.0059 -1.0059 2.6802 2.6802 4.1986 4.1986 5.3316 5.3316 9.9189 9.9189 11.5182 11.5182 11.7719 11.7719 13.8509 13.8509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1918-0.0358 ( 435 PWs) bands (ev): -6.4129 -6.4129 -1.3621 -1.3621 4.2503 4.2503 5.0058 5.0058 6.9572 6.9572 9.0581 9.0581 10.0363 10.0363 10.4395 10.4395 14.0958 14.0958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1918 0.1302 ( 424 PWs) bands (ev): -6.4331 -6.4331 -1.7884 -1.7884 5.6557 5.6557 5.8989 5.8989 6.9380 6.9380 8.5922 8.5922 8.8021 8.8021 9.5434 9.5434 15.0813 15.0813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1918-1.0312 ( 425 PWs) bands (ev): -6.1146 -6.1146 -2.0096 -2.0096 3.8778 3.8778 5.5207 5.5207 7.3873 7.3873 8.7005 8.7005 8.9159 8.9159 11.0592 11.0592 15.3222 15.3222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1918-0.8653 ( 434 PWs) bands (ev): -5.5093 -5.5093 -2.1115 -2.1115 2.1086 2.1086 4.6286 4.6286 6.0368 6.0368 9.9412 9.9412 10.1822 10.1822 12.8788 12.8788 14.8339 14.8339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1918-0.6994 ( 435 PWs) bands (ev): -4.8021 -4.8021 -2.4013 -2.4013 1.4450 1.4450 3.9350 3.9350 4.8223 4.8223 9.9390 9.9390 11.3771 11.3771 13.8759 13.8759 14.1409 14.1409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1918-0.5335 ( 439 PWs) bands (ev): -4.7068 -4.7068 -2.3173 -2.3173 1.8944 1.8944 3.5939 3.5939 3.8787 3.8787 9.3123 9.3123 12.3593 12.3593 13.8544 13.8544 13.9686 13.9686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8875 0.0613 ( 443 PWs) bands (ev): -4.7519 -4.7519 -2.1577 -2.1577 1.6870 1.6870 3.5002 3.5002 3.8651 3.8651 9.9307 9.9307 12.3240 12.3240 13.5347 13.5347 14.1395 14.1395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8875 0.2272 ( 440 PWs) bands (ev): -5.3965 -5.3965 -1.6456 -1.6456 2.0744 2.0744 3.1993 3.1993 5.4052 5.4052 10.1281 10.1281 11.4924 11.4924 12.8469 12.8469 13.9200 13.9200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8875 0.3931 ( 431 PWs) bands (ev): -5.8991 -5.8991 -1.6957 -1.6957 2.8004 2.8004 4.2271 4.2271 7.0434 7.0434 8.7902 8.7902 11.0207 11.0207 11.6487 11.6487 14.4336 14.4336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8875 0.5590 ( 425 PWs) bands (ev): -6.1146 -6.1146 -2.0096 -2.0096 3.8778 3.8778 5.5207 5.5207 7.3873 7.3873 8.7005 8.7005 8.9159 8.9159 11.0592 11.0592 15.3222 15.3222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8875-0.6024 ( 422 PWs) bands (ev): -6.0226 -6.0226 -2.1723 -2.1723 4.0474 4.0474 5.2025 5.2025 6.9829 6.9829 9.0144 9.0144 9.3596 9.3596 10.8300 10.8300 14.9819 14.9819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8875-0.4365 ( 432 PWs) bands (ev): -5.6462 -5.6462 -2.1216 -2.1216 2.6900 2.6900 4.0454 4.0454 7.3368 7.3368 8.3897 8.3897 11.4308 11.4308 11.8072 11.8072 15.0566 15.0567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8875-0.2706 ( 437 PWs) bands (ev): -5.0581 -5.0581 -2.1307 -2.1307 1.6832 1.6832 3.0142 3.0142 6.1810 6.1810 9.5410 9.5410 11.6261 11.6261 13.3969 13.3969 14.6293 14.6293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8875-0.1046 ( 440 PWs) bands (ev): -4.5359 -4.5359 -2.4166 -2.4166 1.5140 1.5140 2.8756 2.8756 4.7367 4.7367 9.9842 9.9842 11.6799 11.6799 14.2696 14.2696 14.5250 14.5250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7333 0.0000 ( 439 PWs) bands (ev): -4.0716 -4.0716 -3.0800 -3.0800 1.4308 1.4308 3.9342 3.9342 4.0708 4.0708 10.9861 10.9861 11.2195 11.2195 12.8483 12.8483 14.1522 14.1522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7333 0.1659 ( 443 PWs) bands (ev): -4.5146 -4.5146 -2.6811 -2.6811 1.8934 1.8934 2.6203 2.6203 5.7562 5.7562 9.6902 9.6902 12.1760 12.1760 13.0127 13.0127 13.5391 13.5391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7333 0.3318 ( 435 PWs) bands (ev): -5.1105 -5.1105 -2.2421 -2.2421 1.8811 1.8811 3.2498 3.2498 6.8510 6.8510 8.7293 8.7293 11.6598 11.6598 13.0173 13.0173 14.8229 14.8230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7333 0.4977 ( 434 PWs) bands (ev): -5.5093 -5.5093 -2.1115 -2.1115 2.1086 2.1086 4.6286 4.6286 6.0368 6.0368 9.9412 9.9412 10.1822 10.1822 12.8788 12.8788 14.8339 14.8339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7333-0.6636 ( 432 PWs) bands (ev): -5.6462 -5.6462 -2.1216 -2.1216 2.6900 2.6900 4.0454 4.0454 7.3368 7.3368 8.3897 8.3897 11.4308 11.4308 11.8072 11.8072 15.0566 15.0566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7333-0.4977 ( 434 PWs) bands (ev): -5.5093 -5.5093 -2.1115 -2.1115 2.1086 2.1086 4.6286 4.6286 6.0368 6.0368 9.9412 9.9412 10.1822 10.1822 12.8788 12.8788 14.8339 14.8339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7333-0.3318 ( 435 PWs) bands (ev): -5.1105 -5.1105 -2.2421 -2.2421 1.8811 1.8811 3.2498 3.2498 6.8510 6.8510 8.7293 8.7293 11.6598 11.6598 13.0173 13.0173 14.8229 14.8230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7333-0.1659 ( 443 PWs) bands (ev): -4.5146 -4.5146 -2.6811 -2.6811 1.8934 1.8934 2.6203 2.6203 5.7562 5.7562 9.6902 9.6902 12.1760 12.1760 13.0127 13.0127 13.5391 13.5391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5792-0.0613 ( 441 PWs) bands (ev): -4.1729 -4.1729 -3.3871 -3.3871 2.0704 2.0704 4.4324 4.4324 4.9951 4.9951 9.5379 9.5379 9.9539 9.9539 12.5841 12.5841 15.0749 15.0749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5792 0.1046 ( 438 PWs) bands (ev): -4.1657 -4.1657 -3.2109 -3.2109 1.8662 1.8662 3.3163 3.3163 5.8346 5.8346 8.7832 8.7832 11.5924 11.5924 12.7179 12.7179 14.6902 14.6902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5792 0.2706 ( 437 PWs) bands (ev): -4.4449 -4.4449 -2.8424 -2.8424 1.9701 1.9701 2.8124 2.8124 5.7845 5.7845 9.3323 9.3323 11.3789 11.3789 13.1260 13.1260 14.3636 14.3636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5792 0.4365 ( 435 PWs) bands (ev): -4.8021 -4.8021 -2.4013 -2.4013 1.4450 1.4450 3.9350 3.9350 4.8223 4.8223 9.9390 9.9390 11.3771 11.3771 13.8759 13.8759 14.1409 14.1409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5792-0.7249 ( 437 PWs) bands (ev): -5.0581 -5.0581 -2.1307 -2.1307 1.6832 1.6832 3.0142 3.0142 6.1810 6.1810 9.5410 9.5410 11.6261 11.6261 13.3969 13.3969 14.6293 14.6293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5792-0.5590 ( 435 PWs) bands (ev): -5.1105 -5.1105 -2.2421 -2.2421 1.8811 1.8811 3.2498 3.2498 6.8510 6.8510 8.7293 8.7293 11.6598 11.6598 13.0173 13.0173 14.8229 14.8229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5792-0.3931 ( 432 PWs) bands (ev): -4.9255 -4.9255 -2.6796 -2.6796 2.1123 2.1123 4.3798 4.3798 5.7220 5.7220 9.4890 9.4890 10.1339 10.1339 12.3762 12.3762 14.5913 14.5913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5792-0.2272 ( 435 PWs) bands (ev): -4.5450 -4.5450 -3.1567 -3.1567 3.0258 3.0258 3.1870 3.1870 6.4476 6.4476 8.4850 8.4850 10.8333 10.8333 11.2089 11.2089 14.8499 14.8499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4250-0.1225 ( 442 PWs) bands (ev): -5.0190 -5.0190 -2.8787 -2.8787 3.5247 3.5247 4.9366 4.9366 6.1989 6.1989 8.2613 8.2613 8.5622 8.5622 10.6262 10.6262 14.9913 14.9913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4250 0.0434 ( 445 PWs) bands (ev): -5.1157 -5.1157 -2.3831 -2.3831 2.5823 2.5823 4.6355 4.6355 5.1896 5.1896 8.8201 8.8201 10.4780 10.4780 11.8242 11.8242 13.5106 13.5106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4250 0.2093 ( 446 PWs) bands (ev): -4.9741 -4.9741 -2.1984 -2.1984 2.3388 2.3388 3.4532 3.4532 4.6274 4.6274 9.8354 9.8354 11.1902 11.1902 12.3405 12.3405 13.9450 13.9450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4250 0.3752 ( 439 PWs) bands (ev): -4.7068 -4.7068 -2.3173 -2.3173 1.8944 1.8944 3.5939 3.5939 3.8787 3.8787 9.3123 9.3123 12.3593 12.3593 13.8544 13.8544 13.9686 13.9686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4250-0.7862 ( 440 PWs) bands (ev): -4.5359 -4.5359 -2.4166 -2.4166 1.5140 1.5140 2.8756 2.8756 4.7367 4.7367 9.9842 9.9842 11.6799 11.6799 14.2696 14.2696 14.5250 14.5250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4250-0.6202 ( 443 PWs) bands (ev): -4.5146 -4.5146 -2.6811 -2.6811 1.8934 1.8934 2.6203 2.6203 5.7562 5.7562 9.6902 9.6902 12.1760 12.1760 13.0127 13.0127 13.5391 13.5391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4250-0.4543 ( 435 PWs) bands (ev): -4.5450 -4.5450 -3.1567 -3.1567 3.0258 3.0258 3.1870 3.1870 6.4476 6.4476 8.4850 8.4850 10.8333 10.8333 11.2089 11.2089 14.8499 14.8499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4250-0.2884 ( 444 PWs) bands (ev): -4.7395 -4.7395 -3.2672 -3.2672 3.9245 3.9245 4.4820 4.4820 5.9752 5.9752 8.6222 8.6222 9.3069 9.3069 9.6129 9.6129 14.5096 14.5096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3610 0.2450 ( 434 PWs) bands (ev): -4.7122 -4.7122 -3.4746 -3.4746 4.7409 4.7409 4.8183 4.8183 7.2564 7.2564 7.3298 7.3298 8.0410 8.0410 9.0659 9.0659 16.7987 16.7987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3610 0.4110 ( 438 PWs) bands (ev): -4.7979 -4.7979 -3.1491 -3.1491 3.6268 3.6268 4.4101 4.4101 6.1625 6.1625 8.7220 8.7220 8.8865 8.8865 10.3238 10.3238 15.7766 15.7766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3610 0.5769 ( 442 PWs) bands (ev): -4.8427 -4.8427 -2.5315 -2.5315 2.2839 2.2839 3.8191 3.8191 4.8172 4.8172 10.4572 10.4572 10.8976 10.8976 12.0656 12.0656 13.1703 13.1703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3610 0.7428 ( 443 PWs) bands (ev): -4.7519 -4.7519 -2.1577 -2.1577 1.6870 1.6870 3.5002 3.5002 3.8651 3.8651 9.9307 9.9307 12.3240 12.3240 13.5347 13.5347 14.1395 14.1395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3610-0.4186 ( 448 PWs) bands (ev): -4.6766 -4.6766 -2.1224 -2.1224 1.6687 1.6687 3.3702 3.3702 3.5626 3.5626 9.0753 9.0753 13.1313 13.1313 14.6275 14.6275 14.9404 14.9404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5152 0.1838 ( 438 PWs) bands (ev): -4.7979 -4.7979 -3.1491 -3.1491 3.6268 3.6268 4.4101 4.4101 6.1625 6.1625 8.7220 8.7220 8.8865 8.8865 10.3238 10.3238 15.7766 15.7766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5152 0.3497 ( 438 PWs) bands (ev): -5.2954 -5.2954 -2.5876 -2.5876 3.3696 3.3696 4.8116 4.8116 6.8198 6.8198 8.1926 8.1926 9.2558 9.2558 10.1689 10.1689 15.9644 15.9644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5152 0.5156 ( 438 PWs) bands (ev): -5.5004 -5.5004 -1.9801 -1.9801 2.7229 2.7229 3.7486 3.7486 6.6926 6.6926 8.8014 8.8014 10.7924 10.7924 11.7390 11.7390 13.7151 13.7151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5152 0.6815 ( 440 PWs) bands (ev): -5.3965 -5.3965 -1.6456 -1.6456 2.0744 2.0744 3.1993 3.1993 5.4052 5.4052 10.1281 10.1281 11.4924 11.4924 12.8469 12.8469 13.9200 13.9200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5152-0.4798 ( 435 PWs) bands (ev): -5.0327 -5.0327 -1.8423 -1.8423 1.4996 1.4996 3.6849 3.6849 4.1859 4.1859 9.5135 9.5135 12.4946 12.4946 14.2958 14.2958 14.3370 14.3370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5152-0.3139 ( 440 PWs) bands (ev): -4.5359 -4.5359 -2.4166 -2.4166 1.5140 1.5140 2.8756 2.8756 4.7367 4.7367 9.9842 9.9842 11.6799 11.6799 14.2696 14.2696 14.5250 14.5250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5152-0.1480 ( 444 PWs) bands (ev): -4.1084 -4.1084 -3.1056 -3.1056 1.6334 1.6334 3.1307 3.1307 5.2569 5.2569 9.4557 9.4557 12.1446 12.1446 13.4347 13.4347 13.6622 13.6622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5152 0.0179 ( 444 PWs) bands (ev): -4.1538 -4.1538 -3.4882 -3.4882 2.2867 2.2867 4.4142 4.4142 5.2957 5.2957 8.3959 8.3959 11.1726 11.1726 11.7357 11.7357 15.3485 15.3486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6694 0.1225 ( 442 PWs) bands (ev): -4.8427 -4.8427 -2.5315 -2.5315 2.2839 2.2839 3.8191 3.8191 4.8172 4.8172 10.4572 10.4572 10.8976 10.8976 12.0656 12.0656 13.1703 13.1703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6694 0.2884 ( 438 PWs) bands (ev): -5.5004 -5.5004 -1.9801 -1.9801 2.7229 2.7229 3.7486 3.7486 6.6926 6.6926 8.8014 8.8014 10.7924 10.7924 11.7390 11.7390 13.7151 13.7151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6694 0.4543 ( 430 PWs) bands (ev): -5.8651 -5.8651 -1.6870 -1.6870 2.4560 2.4560 5.0667 5.0667 6.8505 6.8505 9.0428 9.0428 9.4276 9.4276 12.4668 12.4668 14.7954 14.7955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6694 0.6202 ( 431 PWs) bands (ev): -5.8991 -5.8991 -1.6957 -1.6957 2.8004 2.8004 4.2271 4.2271 7.0434 7.0434 8.7902 8.7902 11.0207 11.0207 11.6487 11.6487 14.4336 14.4336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6694-0.5411 ( 435 PWs) bands (ev): -5.6135 -5.6135 -1.8348 -1.8348 2.2400 2.2400 4.2994 4.2994 5.4984 5.4984 10.2109 10.2109 11.0170 11.0170 12.4921 12.4921 14.0028 14.0028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6694-0.3752 ( 437 PWs) bands (ev): -5.0581 -5.0581 -2.1307 -2.1307 1.6832 1.6832 3.0142 3.0142 6.1810 6.1810 9.5410 9.5410 11.6261 11.6261 13.3969 13.3969 14.6293 14.6293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6694-0.2093 ( 438 PWs) bands (ev): -4.3533 -4.3533 -2.7510 -2.7510 1.8805 1.8805 2.0171 2.0171 6.4407 6.4407 8.9536 8.9536 12.8347 12.8347 12.9625 12.9625 14.7750 14.7750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6694-0.0434 ( 444 PWs) bands (ev): -4.1084 -4.1084 -3.1056 -3.1056 1.6334 1.6334 3.1307 3.1307 5.2569 5.2569 9.4557 9.4557 12.1446 12.1446 13.4347 13.4347 13.6622 13.6622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8236 0.0613 ( 443 PWs) bands (ev): -4.7519 -4.7519 -2.1577 -2.1577 1.6870 1.6870 3.5002 3.5002 3.8651 3.8651 9.9307 9.9307 12.3240 12.3240 13.5347 13.5347 14.1395 14.1395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8236 0.2272 ( 440 PWs) bands (ev): -5.3965 -5.3965 -1.6456 -1.6456 2.0744 2.0744 3.1993 3.1993 5.4052 5.4052 10.1281 10.1281 11.4924 11.4924 12.8469 12.8469 13.9200 13.9200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8236 0.3931 ( 431 PWs) bands (ev): -5.8991 -5.8991 -1.6957 -1.6957 2.8004 2.8004 4.2271 4.2271 7.0434 7.0434 8.7902 8.7902 11.0207 11.0207 11.6487 11.6487 14.4336 14.4336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8236 0.5590 ( 425 PWs) bands (ev): -6.1146 -6.1146 -2.0096 -2.0096 3.8778 3.8778 5.5207 5.5207 7.3873 7.3873 8.7005 8.7005 8.9159 8.9159 11.0592 11.0592 15.3222 15.3222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8236-0.6024 ( 422 PWs) bands (ev): -6.0226 -6.0226 -2.1723 -2.1723 4.0474 4.0474 5.2025 5.2025 6.9829 6.9829 9.0144 9.0144 9.3596 9.3596 10.8300 10.8300 14.9819 14.9819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8236-0.4365 ( 432 PWs) bands (ev): -5.6462 -5.6462 -2.1216 -2.1216 2.6900 2.6900 4.0454 4.0454 7.3368 7.3368 8.3897 8.3897 11.4308 11.4308 11.8072 11.8072 15.0567 15.0567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8236-0.2706 ( 437 PWs) bands (ev): -5.0581 -5.0581 -2.1307 -2.1307 1.6832 1.6832 3.0142 3.0142 6.1810 6.1810 9.5410 9.5410 11.6261 11.6261 13.3969 13.3969 14.6293 14.6293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8236-0.1046 ( 440 PWs) bands (ev): -4.5359 -4.5359 -2.4166 -2.4166 1.5140 1.5140 2.8756 2.8756 4.7367 4.7367 9.9842 9.9842 11.6799 11.6799 14.2696 14.2696 14.5250 14.5250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2557 0.4901 ( 448 PWs) bands (ev): -4.6766 -4.6766 -2.1224 -2.1224 1.6687 1.6687 3.3702 3.3702 3.5626 3.5626 9.0753 9.0753 13.1313 13.1313 14.6275 14.6275 14.9404 14.9404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2557 0.6560 ( 435 PWs) bands (ev): -5.0327 -5.0327 -1.8423 -1.8423 1.4996 1.4996 3.6849 3.6849 4.1859 4.1859 9.5135 9.5135 12.4946 12.4946 14.2958 14.2958 14.3370 14.3370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2557 0.8219 ( 435 PWs) bands (ev): -5.6135 -5.6135 -1.8348 -1.8348 2.2400 2.2400 4.2994 4.2994 5.4984 5.4984 10.2109 10.2109 11.0170 11.0170 12.4921 12.4921 14.0028 14.0028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2557 0.9878 ( 422 PWs) bands (ev): -6.0226 -6.0226 -2.1723 -2.1723 4.0474 4.0474 5.2025 5.2025 6.9829 6.9829 9.0144 9.0144 9.3596 9.3596 10.8300 10.8300 14.9819 14.9819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2557-0.1735 ( 418 PWs) bands (ev): -6.1644 -6.1644 -2.3321 -2.3321 5.7128 5.7128 5.9537 5.9537 7.0255 7.0255 8.3298 8.3298 8.5272 8.5272 9.4981 9.4981 15.8167 15.8167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 7.8413 ev ! total energy = -40.91165413 Ry Harris-Foulkes estimate = -40.91165413 Ry estimated scf accuracy < 1.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 7.22969484 Ry hartree contribution = 1.41342572 Ry xc contribution = -22.96124463 Ry ewald contribution = -26.59350546 Ry smearing contrib. (-TS) = -0.00002459 Ry convergence has been achieved in 6 iterations Writing output data file As.save init_run : 0.86s CPU 0.98s WALL ( 1 calls) electrons : 21.24s CPU 22.67s WALL ( 1 calls) Called by init_run: wfcinit : 0.84s CPU 0.90s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 19.04s CPU 20.36s WALL ( 7 calls) sum_band : 2.17s CPU 2.24s WALL ( 7 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.00s CPU 0.00s WALL ( 7 calls) newd : 0.01s CPU 0.01s WALL ( 7 calls) mix_rho : 0.01s CPU 0.00s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 3900 calls) cegterg : 18.77s CPU 19.49s WALL ( 1820 calls) Called by sum_band: sum_band:bec : 0.25s CPU 0.23s WALL ( 1820 calls) addusdens : 0.00s CPU 0.00s WALL ( 7 calls) Called by *egterg: h_psi : 9.40s CPU 9.85s WALL ( 6222 calls) s_psi : 0.11s CPU 0.13s WALL ( 6222 calls) g_psi : 0.00s CPU 0.01s WALL ( 4142 calls) cdiaghg : 8.40s CPU 8.70s WALL ( 5702 calls) cegterg:over : 0.50s CPU 0.45s WALL ( 4142 calls) cegterg:upda : 0.28s CPU 0.35s WALL ( 4142 calls) cegterg:last : 0.21s CPU 0.18s WALL ( 1820 calls) cdiaghg:chol : 0.49s CPU 0.53s WALL ( 5702 calls) cdiaghg:inve : 0.13s CPU 0.12s WALL ( 5702 calls) cdiaghg:para : 0.70s CPU 0.69s WALL ( 11404 calls) Called by h_psi: h_psi:vloc : 8.89s CPU 9.32s WALL ( 6222 calls) h_psi:vnl : 0.49s CPU 0.52s WALL ( 6222 calls) add_vuspsi : 0.19s CPU 0.18s WALL ( 6222 calls) General routines calbec : 0.39s CPU 0.43s WALL ( 8042 calls) fft : 0.02s CPU 0.01s WALL ( 211 calls) ffts : 0.00s CPU 0.00s WALL ( 56 calls) fftw : 10.11s CPU 10.61s WALL ( 395064 calls) interpolate : 0.00s CPU 0.01s WALL ( 56 calls) Parallel routines fft_scatter : 6.52s CPU 6.64s WALL ( 395331 calls) PWSCF : 24.78s CPU 30.01s WALL This run was terminated on: 13:20: 1 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=