Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:44 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 59 32 10 1206 483 91 Max 60 33 11 1208 498 94 Sum 2129 1169 391 43425 17623 3333 bravais-lattice index = 14 lattice parameter (alat) = 9.3095 a.u. unit-cell volume = 446.7194 (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 = 44.0000 Ry charge density cutoff = 321.0000 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)= 9.309457 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.741672 celldm(5)= -0.535353 celldm(6)= 0.277025 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.277025 0.960863 0.000000 ) a(3) = ( -0.535353 -0.617535 0.576236 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.288309 0.620079 ) b(2) = ( 0.000000 1.040731 1.115320 ) b(3) = ( 0.000000 0.000000 1.735400 ) PseudoPot. # 1 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential N 5.00 14.00670 N( 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= 218 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023148 k( 2) = ( 0.0000000 0.0000000 0.1928222), wk = 0.0046296 k( 3) = ( 0.0000000 0.0000000 0.3856444), wk = 0.0046296 k( 4) = ( 0.0000000 0.0000000 0.5784666), wk = 0.0046296 k( 5) = ( 0.0000000 0.0000000 0.7712887), wk = 0.0046296 k( 6) = ( 0.0000000 0.1300914 0.1394151), wk = 0.0046296 k( 7) = ( 0.0000000 0.1300914 0.3322372), wk = 0.0046296 k( 8) = ( 0.0000000 0.1300914 0.5250594), wk = 0.0046296 k( 9) = ( 0.0000000 0.1300914 0.7178816), wk = 0.0046296 k( 10) = ( 0.0000000 0.1300914 0.9107038), wk = 0.0046296 k( 11) = ( 0.0000000 0.1300914 -0.6318737), wk = 0.0046296 k( 12) = ( 0.0000000 0.1300914 -0.4390515), wk = 0.0046296 k( 13) = ( 0.0000000 0.1300914 -0.2462293), wk = 0.0046296 k( 14) = ( 0.0000000 0.1300914 -0.0534071), wk = 0.0046296 k( 15) = ( 0.0000000 0.2601829 0.2788301), wk = 0.0046296 k( 16) = ( 0.0000000 0.2601829 0.4716523), wk = 0.0046296 k( 17) = ( 0.0000000 0.2601829 0.6644745), wk = 0.0046296 k( 18) = ( 0.0000000 0.2601829 0.8572967), wk = 0.0046296 k( 19) = ( 0.0000000 0.2601829 1.0501189), wk = 0.0046296 k( 20) = ( 0.0000000 0.2601829 -0.4924586), wk = 0.0046296 k( 21) = ( 0.0000000 0.2601829 -0.2996364), wk = 0.0046296 k( 22) = ( 0.0000000 0.2601829 -0.1068143), wk = 0.0046296 k( 23) = ( 0.0000000 0.2601829 0.0860079), wk = 0.0046296 k( 24) = ( 0.0000000 0.3902743 0.4182452), wk = 0.0046296 k( 25) = ( 0.0000000 0.3902743 0.6110674), wk = 0.0046296 k( 26) = ( 0.0000000 0.3902743 0.8038895), wk = 0.0046296 k( 27) = ( 0.0000000 0.3902743 0.9967117), wk = 0.0046296 k( 28) = ( 0.0000000 0.3902743 1.1895339), wk = 0.0046296 k( 29) = ( 0.0000000 0.3902743 -0.3530436), wk = 0.0046296 k( 30) = ( 0.0000000 0.3902743 -0.1602214), wk = 0.0046296 k( 31) = ( 0.0000000 0.3902743 0.0326008), wk = 0.0046296 k( 32) = ( 0.0000000 0.3902743 0.2254230), wk = 0.0046296 k( 33) = ( 0.0000000 -0.5203657 -0.5576602), wk = 0.0023148 k( 34) = ( 0.0000000 -0.5203657 -0.3648380), wk = 0.0046296 k( 35) = ( 0.0000000 -0.5203657 -0.1720159), wk = 0.0046296 k( 36) = ( 0.0000000 -0.5203657 0.0208063), wk = 0.0046296 k( 37) = ( 0.0000000 -0.5203657 0.2136285), wk = 0.0046296 k( 38) = ( 0.1666667 -0.0480515 0.1033465), wk = 0.0046296 k( 39) = ( 0.1666667 -0.0480515 0.2961687), wk = 0.0046296 k( 40) = ( 0.1666667 -0.0480515 0.4889909), wk = 0.0046296 k( 41) = ( 0.1666667 -0.0480515 0.6818131), wk = 0.0046296 k( 42) = ( 0.1666667 -0.0480515 0.8746353), wk = 0.0046296 k( 43) = ( 0.1666667 -0.0480515 -0.6679422), wk = 0.0046296 k( 44) = ( 0.1666667 -0.0480515 -0.4751200), wk = 0.0046296 k( 45) = ( 0.1666667 -0.0480515 -0.2822978), wk = 0.0046296 k( 46) = ( 0.1666667 -0.0480515 -0.0894756), wk = 0.0046296 k( 47) = ( 0.1666667 0.0820400 0.2427616), wk = 0.0046296 k( 48) = ( 0.1666667 0.0820400 0.4355838), wk = 0.0046296 k( 49) = ( 0.1666667 0.0820400 0.6284060), wk = 0.0046296 k( 50) = ( 0.1666667 0.0820400 0.8212282), wk = 0.0046296 k( 51) = ( 0.1666667 0.0820400 1.0140503), wk = 0.0046296 k( 52) = ( 0.1666667 0.0820400 -0.5285272), wk = 0.0046296 k( 53) = ( 0.1666667 0.0820400 -0.3357050), wk = 0.0046296 k( 54) = ( 0.1666667 0.0820400 -0.1428828), wk = 0.0046296 k( 55) = ( 0.1666667 0.0820400 0.0499394), wk = 0.0046296 k( 56) = ( 0.1666667 0.2121314 0.3821767), wk = 0.0046296 k( 57) = ( 0.1666667 0.2121314 0.5749988), wk = 0.0046296 k( 58) = ( 0.1666667 0.2121314 0.7678210), wk = 0.0046296 k( 59) = ( 0.1666667 0.2121314 0.9606432), wk = 0.0046296 k( 60) = ( 0.1666667 0.2121314 1.1534654), wk = 0.0046296 k( 61) = ( 0.1666667 0.2121314 -0.3891121), wk = 0.0046296 k( 62) = ( 0.1666667 0.2121314 -0.1962899), wk = 0.0046296 k( 63) = ( 0.1666667 0.2121314 -0.0034677), wk = 0.0046296 k( 64) = ( 0.1666667 0.2121314 0.1893545), wk = 0.0046296 k( 65) = ( 0.1666667 0.3422228 0.5215917), wk = 0.0046296 k( 66) = ( 0.1666667 0.3422228 0.7144139), wk = 0.0046296 k( 67) = ( 0.1666667 0.3422228 0.9072361), wk = 0.0046296 k( 68) = ( 0.1666667 0.3422228 1.1000583), wk = 0.0046296 k( 69) = ( 0.1666667 0.3422228 1.2928805), wk = 0.0046296 k( 70) = ( 0.1666667 0.3422228 -0.2496970), wk = 0.0046296 k( 71) = ( 0.1666667 0.3422228 -0.0568749), wk = 0.0046296 k( 72) = ( 0.1666667 0.3422228 0.1359473), wk = 0.0046296 k( 73) = ( 0.1666667 0.3422228 0.3287695), wk = 0.0046296 k( 74) = ( 0.1666667 -0.5684172 -0.4543137), wk = 0.0046296 k( 75) = ( 0.1666667 -0.5684172 -0.2614915), wk = 0.0046296 k( 76) = ( 0.1666667 -0.5684172 -0.0686693), wk = 0.0046296 k( 77) = ( 0.1666667 -0.5684172 0.1241529), wk = 0.0046296 k( 78) = ( 0.1666667 -0.5684172 0.3169751), wk = 0.0046296 k( 79) = ( 0.1666667 -0.5684172 -1.2256024), wk = 0.0046296 k( 80) = ( 0.1666667 -0.5684172 -1.0327803), wk = 0.0046296 k( 81) = ( 0.1666667 -0.5684172 -0.8399581), wk = 0.0046296 k( 82) = ( 0.1666667 -0.5684172 -0.6471359), wk = 0.0046296 k( 83) = ( 0.1666667 -0.4383258 -0.3148986), wk = 0.0046296 k( 84) = ( 0.1666667 -0.4383258 -0.1220764), wk = 0.0046296 k( 85) = ( 0.1666667 -0.4383258 0.0707457), wk = 0.0046296 k( 86) = ( 0.1666667 -0.4383258 0.2635679), wk = 0.0046296 k( 87) = ( 0.1666667 -0.4383258 0.4563901), wk = 0.0046296 k( 88) = ( 0.1666667 -0.4383258 -1.0861874), wk = 0.0046296 k( 89) = ( 0.1666667 -0.4383258 -0.8933652), wk = 0.0046296 k( 90) = ( 0.1666667 -0.4383258 -0.7005430), wk = 0.0046296 k( 91) = ( 0.1666667 -0.4383258 -0.5077208), wk = 0.0046296 k( 92) = ( 0.1666667 -0.3082343 -0.1754836), wk = 0.0046296 k( 93) = ( 0.1666667 -0.3082343 0.0173386), wk = 0.0046296 k( 94) = ( 0.1666667 -0.3082343 0.2101608), wk = 0.0046296 k( 95) = ( 0.1666667 -0.3082343 0.4029830), wk = 0.0046296 k( 96) = ( 0.1666667 -0.3082343 0.5958052), wk = 0.0046296 k( 97) = ( 0.1666667 -0.3082343 -0.9467723), wk = 0.0046296 k( 98) = ( 0.1666667 -0.3082343 -0.7539501), wk = 0.0046296 k( 99) = ( 0.1666667 -0.3082343 -0.5611280), wk = 0.0046296 k( 100) = ( 0.1666667 -0.3082343 -0.3683058), wk = 0.0046296 k( 101) = ( 0.1666667 -0.1781429 -0.0360685), wk = 0.0046296 k( 102) = ( 0.1666667 -0.1781429 0.1567537), wk = 0.0046296 k( 103) = ( 0.1666667 -0.1781429 0.3495759), wk = 0.0046296 k( 104) = ( 0.1666667 -0.1781429 0.5423980), wk = 0.0046296 k( 105) = ( 0.1666667 -0.1781429 0.7352202), wk = 0.0046296 k( 106) = ( 0.1666667 -0.1781429 -0.8073573), wk = 0.0046296 k( 107) = ( 0.1666667 -0.1781429 -0.6145351), wk = 0.0046296 k( 108) = ( 0.1666667 -0.1781429 -0.4217129), wk = 0.0046296 k( 109) = ( 0.1666667 -0.1781429 -0.2288907), wk = 0.0046296 k( 110) = ( 0.3333333 -0.0961030 0.2066931), wk = 0.0046296 k( 111) = ( 0.3333333 -0.0961030 0.3995153), wk = 0.0046296 k( 112) = ( 0.3333333 -0.0961030 0.5923375), wk = 0.0046296 k( 113) = ( 0.3333333 -0.0961030 0.7851596), wk = 0.0046296 k( 114) = ( 0.3333333 -0.0961030 0.9779818), wk = 0.0046296 k( 115) = ( 0.3333333 -0.0961030 -0.5645957), wk = 0.0046296 k( 116) = ( 0.3333333 -0.0961030 -0.3717735), wk = 0.0046296 k( 117) = ( 0.3333333 -0.0961030 -0.1789513), wk = 0.0046296 k( 118) = ( 0.3333333 -0.0961030 0.0138709), wk = 0.0046296 k( 119) = ( 0.3333333 0.0339885 0.3461081), wk = 0.0046296 k( 120) = ( 0.3333333 0.0339885 0.5389303), wk = 0.0046296 k( 121) = ( 0.3333333 0.0339885 0.7317525), wk = 0.0046296 k( 122) = ( 0.3333333 0.0339885 0.9245747), wk = 0.0046296 k( 123) = ( 0.3333333 0.0339885 1.1173969), wk = 0.0046296 k( 124) = ( 0.3333333 0.0339885 -0.4251806), wk = 0.0046296 k( 125) = ( 0.3333333 0.0339885 -0.2323584), wk = 0.0046296 k( 126) = ( 0.3333333 0.0339885 -0.0395362), wk = 0.0046296 k( 127) = ( 0.3333333 0.0339885 0.1532859), wk = 0.0046296 k( 128) = ( 0.3333333 0.1640799 0.4855232), wk = 0.0046296 k( 129) = ( 0.3333333 0.1640799 0.6783454), wk = 0.0046296 k( 130) = ( 0.3333333 0.1640799 0.8711676), wk = 0.0046296 k( 131) = ( 0.3333333 0.1640799 1.0639898), wk = 0.0046296 k( 132) = ( 0.3333333 0.1640799 1.2568119), wk = 0.0046296 k( 133) = ( 0.3333333 0.1640799 -0.2857656), wk = 0.0046296 k( 134) = ( 0.3333333 0.1640799 -0.0929434), wk = 0.0046296 k( 135) = ( 0.3333333 0.1640799 0.0998788), wk = 0.0046296 k( 136) = ( 0.3333333 0.1640799 0.2927010), wk = 0.0046296 k( 137) = ( 0.3333333 0.2941714 0.6249382), wk = 0.0046296 k( 138) = ( 0.3333333 0.2941714 0.8177604), wk = 0.0046296 k( 139) = ( 0.3333333 0.2941714 1.0105826), wk = 0.0046296 k( 140) = ( 0.3333333 0.2941714 1.2034048), wk = 0.0046296 k( 141) = ( 0.3333333 0.2941714 1.3962270), wk = 0.0046296 k( 142) = ( 0.3333333 0.2941714 -0.1463505), wk = 0.0046296 k( 143) = ( 0.3333333 0.2941714 0.0464717), wk = 0.0046296 k( 144) = ( 0.3333333 0.2941714 0.2392939), wk = 0.0046296 k( 145) = ( 0.3333333 0.2941714 0.4321161), wk = 0.0046296 k( 146) = ( 0.3333333 -0.6164687 -0.3509672), wk = 0.0046296 k( 147) = ( 0.3333333 -0.6164687 -0.1581450), wk = 0.0046296 k( 148) = ( 0.3333333 -0.6164687 0.0346772), wk = 0.0046296 k( 149) = ( 0.3333333 -0.6164687 0.2274994), wk = 0.0046296 k( 150) = ( 0.3333333 -0.6164687 0.4203216), wk = 0.0046296 k( 151) = ( 0.3333333 -0.6164687 -1.1222559), wk = 0.0046296 k( 152) = ( 0.3333333 -0.6164687 -0.9294337), wk = 0.0046296 k( 153) = ( 0.3333333 -0.6164687 -0.7366115), wk = 0.0046296 k( 154) = ( 0.3333333 -0.6164687 -0.5437893), wk = 0.0046296 k( 155) = ( 0.3333333 -0.4863773 -0.2115521), wk = 0.0046296 k( 156) = ( 0.3333333 -0.4863773 -0.0187299), wk = 0.0046296 k( 157) = ( 0.3333333 -0.4863773 0.1740923), wk = 0.0046296 k( 158) = ( 0.3333333 -0.4863773 0.3669145), wk = 0.0046296 k( 159) = ( 0.3333333 -0.4863773 0.5597367), wk = 0.0046296 k( 160) = ( 0.3333333 -0.4863773 -0.9828408), wk = 0.0046296 k( 161) = ( 0.3333333 -0.4863773 -0.7900187), wk = 0.0046296 k( 162) = ( 0.3333333 -0.4863773 -0.5971965), wk = 0.0046296 k( 163) = ( 0.3333333 -0.4863773 -0.4043743), wk = 0.0046296 k( 164) = ( 0.3333333 -0.3562858 -0.0721370), wk = 0.0046296 k( 165) = ( 0.3333333 -0.3562858 0.1206851), wk = 0.0046296 k( 166) = ( 0.3333333 -0.3562858 0.3135073), wk = 0.0046296 k( 167) = ( 0.3333333 -0.3562858 0.5063295), wk = 0.0046296 k( 168) = ( 0.3333333 -0.3562858 0.6991517), wk = 0.0046296 k( 169) = ( 0.3333333 -0.3562858 -0.8434258), wk = 0.0046296 k( 170) = ( 0.3333333 -0.3562858 -0.6506036), wk = 0.0046296 k( 171) = ( 0.3333333 -0.3562858 -0.4577814), wk = 0.0046296 k( 172) = ( 0.3333333 -0.3562858 -0.2649592), wk = 0.0046296 k( 173) = ( 0.3333333 -0.2261944 0.0672780), wk = 0.0046296 k( 174) = ( 0.3333333 -0.2261944 0.2601002), wk = 0.0046296 k( 175) = ( 0.3333333 -0.2261944 0.4529224), wk = 0.0046296 k( 176) = ( 0.3333333 -0.2261944 0.6457446), wk = 0.0046296 k( 177) = ( 0.3333333 -0.2261944 0.8385668), wk = 0.0046296 k( 178) = ( 0.3333333 -0.2261944 -0.7040107), wk = 0.0046296 k( 179) = ( 0.3333333 -0.2261944 -0.5111885), wk = 0.0046296 k( 180) = ( 0.3333333 -0.2261944 -0.3183664), wk = 0.0046296 k( 181) = ( 0.3333333 -0.2261944 -0.1255442), wk = 0.0046296 k( 182) = ( -0.5000000 0.1441544 -0.3100396), wk = 0.0023148 k( 183) = ( -0.5000000 0.1441544 -0.1172174), wk = 0.0046296 k( 184) = ( -0.5000000 0.1441544 0.0756048), wk = 0.0046296 k( 185) = ( -0.5000000 0.1441544 0.2684269), wk = 0.0046296 k( 186) = ( -0.5000000 0.1441544 0.4612491), wk = 0.0046296 k( 187) = ( -0.5000000 0.2742459 -0.1706246), wk = 0.0046296 k( 188) = ( -0.5000000 0.2742459 0.0221976), wk = 0.0046296 k( 189) = ( -0.5000000 0.2742459 0.2150198), wk = 0.0046296 k( 190) = ( -0.5000000 0.2742459 0.4078420), wk = 0.0046296 k( 191) = ( -0.5000000 0.2742459 0.6006642), wk = 0.0046296 k( 192) = ( -0.5000000 0.2742459 -0.9419133), wk = 0.0046296 k( 193) = ( -0.5000000 0.2742459 -0.7490911), wk = 0.0046296 k( 194) = ( -0.5000000 0.2742459 -0.5562689), wk = 0.0046296 k( 195) = ( -0.5000000 0.2742459 -0.3634467), wk = 0.0046296 k( 196) = ( -0.5000000 0.4043373 -0.0312095), wk = 0.0046296 k( 197) = ( -0.5000000 0.4043373 0.1616127), wk = 0.0046296 k( 198) = ( -0.5000000 0.4043373 0.3544349), wk = 0.0046296 k( 199) = ( -0.5000000 0.4043373 0.5472571), wk = 0.0046296 k( 200) = ( -0.5000000 0.4043373 0.7400792), wk = 0.0046296 k( 201) = ( -0.5000000 0.4043373 -0.8024982), wk = 0.0046296 k( 202) = ( -0.5000000 0.4043373 -0.6096761), wk = 0.0046296 k( 203) = ( -0.5000000 0.4043373 -0.4168539), wk = 0.0046296 k( 204) = ( -0.5000000 0.4043373 -0.2240317), wk = 0.0046296 k( 205) = ( -0.5000000 0.5344287 0.1082056), wk = 0.0046296 k( 206) = ( -0.5000000 0.5344287 0.3010277), wk = 0.0046296 k( 207) = ( -0.5000000 0.5344287 0.4938499), wk = 0.0046296 k( 208) = ( -0.5000000 0.5344287 0.6866721), wk = 0.0046296 k( 209) = ( -0.5000000 0.5344287 0.8794943), wk = 0.0046296 k( 210) = ( -0.5000000 0.5344287 -0.6630832), wk = 0.0046296 k( 211) = ( -0.5000000 0.5344287 -0.4702610), wk = 0.0046296 k( 212) = ( -0.5000000 0.5344287 -0.2774388), wk = 0.0046296 k( 213) = ( -0.5000000 0.5344287 -0.0846166), wk = 0.0046296 k( 214) = ( -0.5000000 -0.3762113 -0.8676998), wk = 0.0023148 k( 215) = ( -0.5000000 -0.3762113 -0.6748777), wk = 0.0046296 k( 216) = ( -0.5000000 -0.3762113 -0.4820555), wk = 0.0046296 k( 217) = ( -0.5000000 -0.3762113 -0.2892333), wk = 0.0046296 k( 218) = ( -0.5000000 -0.3762113 -0.0964111), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023148 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0046296 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0046296 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0046296 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0046296 k( 6) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0046296 k( 7) = ( 0.0000000 0.1250000 0.1111111), wk = 0.0046296 k( 8) = ( 0.0000000 0.1250000 0.2222222), wk = 0.0046296 k( 9) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0046296 k( 10) = ( 0.0000000 0.1250000 0.4444444), wk = 0.0046296 k( 11) = ( 0.0000000 0.1250000 -0.4444444), wk = 0.0046296 k( 12) = ( 0.0000000 0.1250000 -0.3333333), wk = 0.0046296 k( 13) = ( 0.0000000 0.1250000 -0.2222222), wk = 0.0046296 k( 14) = ( 0.0000000 0.1250000 -0.1111111), wk = 0.0046296 k( 15) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0046296 k( 16) = ( 0.0000000 0.2500000 0.1111111), wk = 0.0046296 k( 17) = ( 0.0000000 0.2500000 0.2222222), wk = 0.0046296 k( 18) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0046296 k( 19) = ( 0.0000000 0.2500000 0.4444444), wk = 0.0046296 k( 20) = ( 0.0000000 0.2500000 -0.4444444), wk = 0.0046296 k( 21) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0046296 k( 22) = ( 0.0000000 0.2500000 -0.2222222), wk = 0.0046296 k( 23) = ( 0.0000000 0.2500000 -0.1111111), wk = 0.0046296 k( 24) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0046296 k( 25) = ( 0.0000000 0.3750000 0.1111111), wk = 0.0046296 k( 26) = ( 0.0000000 0.3750000 0.2222222), wk = 0.0046296 k( 27) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0046296 k( 28) = ( 0.0000000 0.3750000 0.4444444), wk = 0.0046296 k( 29) = ( 0.0000000 0.3750000 -0.4444444), wk = 0.0046296 k( 30) = ( 0.0000000 0.3750000 -0.3333333), wk = 0.0046296 k( 31) = ( 0.0000000 0.3750000 -0.2222222), wk = 0.0046296 k( 32) = ( 0.0000000 0.3750000 -0.1111111), wk = 0.0046296 k( 33) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0023148 k( 34) = ( 0.0000000 -0.5000000 0.1111111), wk = 0.0046296 k( 35) = ( 0.0000000 -0.5000000 0.2222222), wk = 0.0046296 k( 36) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0046296 k( 37) = ( 0.0000000 -0.5000000 0.4444444), wk = 0.0046296 k( 38) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0046296 k( 39) = ( 0.1666667 -0.0000000 0.1111111), wk = 0.0046296 k( 40) = ( 0.1666667 -0.0000000 0.2222222), wk = 0.0046296 k( 41) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0046296 k( 42) = ( 0.1666667 -0.0000000 0.4444444), wk = 0.0046296 k( 43) = ( 0.1666667 -0.0000000 -0.4444444), wk = 0.0046296 k( 44) = ( 0.1666667 -0.0000000 -0.3333333), wk = 0.0046296 k( 45) = ( 0.1666667 -0.0000000 -0.2222222), wk = 0.0046296 k( 46) = ( 0.1666667 -0.0000000 -0.1111111), wk = 0.0046296 k( 47) = ( 0.1666667 0.1250000 0.0000000), wk = 0.0046296 k( 48) = ( 0.1666667 0.1250000 0.1111111), wk = 0.0046296 k( 49) = ( 0.1666667 0.1250000 0.2222222), wk = 0.0046296 k( 50) = ( 0.1666667 0.1250000 0.3333333), wk = 0.0046296 k( 51) = ( 0.1666667 0.1250000 0.4444444), wk = 0.0046296 k( 52) = ( 0.1666667 0.1250000 -0.4444444), wk = 0.0046296 k( 53) = ( 0.1666667 0.1250000 -0.3333333), wk = 0.0046296 k( 54) = ( 0.1666667 0.1250000 -0.2222222), wk = 0.0046296 k( 55) = ( 0.1666667 0.1250000 -0.1111111), wk = 0.0046296 k( 56) = ( 0.1666667 0.2500000 0.0000000), wk = 0.0046296 k( 57) = ( 0.1666667 0.2500000 0.1111111), wk = 0.0046296 k( 58) = ( 0.1666667 0.2500000 0.2222222), wk = 0.0046296 k( 59) = ( 0.1666667 0.2500000 0.3333333), wk = 0.0046296 k( 60) = ( 0.1666667 0.2500000 0.4444444), wk = 0.0046296 k( 61) = ( 0.1666667 0.2500000 -0.4444444), wk = 0.0046296 k( 62) = ( 0.1666667 0.2500000 -0.3333333), wk = 0.0046296 k( 63) = ( 0.1666667 0.2500000 -0.2222222), wk = 0.0046296 k( 64) = ( 0.1666667 0.2500000 -0.1111111), wk = 0.0046296 k( 65) = ( 0.1666667 0.3750000 0.0000000), wk = 0.0046296 k( 66) = ( 0.1666667 0.3750000 0.1111111), wk = 0.0046296 k( 67) = ( 0.1666667 0.3750000 0.2222222), wk = 0.0046296 k( 68) = ( 0.1666667 0.3750000 0.3333333), wk = 0.0046296 k( 69) = ( 0.1666667 0.3750000 0.4444444), wk = 0.0046296 k( 70) = ( 0.1666667 0.3750000 -0.4444444), wk = 0.0046296 k( 71) = ( 0.1666667 0.3750000 -0.3333333), wk = 0.0046296 k( 72) = ( 0.1666667 0.3750000 -0.2222222), wk = 0.0046296 k( 73) = ( 0.1666667 0.3750000 -0.1111111), wk = 0.0046296 k( 74) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0046296 k( 75) = ( 0.1666667 -0.5000000 0.1111111), wk = 0.0046296 k( 76) = ( 0.1666667 -0.5000000 0.2222222), wk = 0.0046296 k( 77) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0046296 k( 78) = ( 0.1666667 -0.5000000 0.4444444), wk = 0.0046296 k( 79) = ( 0.1666667 -0.5000000 -0.4444444), wk = 0.0046296 k( 80) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0046296 k( 81) = ( 0.1666667 -0.5000000 -0.2222222), wk = 0.0046296 k( 82) = ( 0.1666667 -0.5000000 -0.1111111), wk = 0.0046296 k( 83) = ( 0.1666667 -0.3750000 0.0000000), wk = 0.0046296 k( 84) = ( 0.1666667 -0.3750000 0.1111111), wk = 0.0046296 k( 85) = ( 0.1666667 -0.3750000 0.2222222), wk = 0.0046296 k( 86) = ( 0.1666667 -0.3750000 0.3333333), wk = 0.0046296 k( 87) = ( 0.1666667 -0.3750000 0.4444444), wk = 0.0046296 k( 88) = ( 0.1666667 -0.3750000 -0.4444444), wk = 0.0046296 k( 89) = ( 0.1666667 -0.3750000 -0.3333333), wk = 0.0046296 k( 90) = ( 0.1666667 -0.3750000 -0.2222222), wk = 0.0046296 k( 91) = ( 0.1666667 -0.3750000 -0.1111111), wk = 0.0046296 k( 92) = ( 0.1666667 -0.2500000 0.0000000), wk = 0.0046296 k( 93) = ( 0.1666667 -0.2500000 0.1111111), wk = 0.0046296 k( 94) = ( 0.1666667 -0.2500000 0.2222222), wk = 0.0046296 k( 95) = ( 0.1666667 -0.2500000 0.3333333), wk = 0.0046296 k( 96) = ( 0.1666667 -0.2500000 0.4444444), wk = 0.0046296 k( 97) = ( 0.1666667 -0.2500000 -0.4444444), wk = 0.0046296 k( 98) = ( 0.1666667 -0.2500000 -0.3333333), wk = 0.0046296 k( 99) = ( 0.1666667 -0.2500000 -0.2222222), wk = 0.0046296 k( 100) = ( 0.1666667 -0.2500000 -0.1111111), wk = 0.0046296 k( 101) = ( 0.1666667 -0.1250000 0.0000000), wk = 0.0046296 k( 102) = ( 0.1666667 -0.1250000 0.1111111), wk = 0.0046296 k( 103) = ( 0.1666667 -0.1250000 0.2222222), wk = 0.0046296 k( 104) = ( 0.1666667 -0.1250000 0.3333333), wk = 0.0046296 k( 105) = ( 0.1666667 -0.1250000 0.4444444), wk = 0.0046296 k( 106) = ( 0.1666667 -0.1250000 -0.4444444), wk = 0.0046296 k( 107) = ( 0.1666667 -0.1250000 -0.3333333), wk = 0.0046296 k( 108) = ( 0.1666667 -0.1250000 -0.2222222), wk = 0.0046296 k( 109) = ( 0.1666667 -0.1250000 -0.1111111), wk = 0.0046296 k( 110) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0046296 k( 111) = ( 0.3333333 -0.0000000 0.1111111), wk = 0.0046296 k( 112) = ( 0.3333333 -0.0000000 0.2222222), wk = 0.0046296 k( 113) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0046296 k( 114) = ( 0.3333333 -0.0000000 0.4444444), wk = 0.0046296 k( 115) = ( 0.3333333 -0.0000000 -0.4444444), wk = 0.0046296 k( 116) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0046296 k( 117) = ( 0.3333333 -0.0000000 -0.2222222), wk = 0.0046296 k( 118) = ( 0.3333333 -0.0000000 -0.1111111), wk = 0.0046296 k( 119) = ( 0.3333333 0.1250000 0.0000000), wk = 0.0046296 k( 120) = ( 0.3333333 0.1250000 0.1111111), wk = 0.0046296 k( 121) = ( 0.3333333 0.1250000 0.2222222), wk = 0.0046296 k( 122) = ( 0.3333333 0.1250000 0.3333333), wk = 0.0046296 k( 123) = ( 0.3333333 0.1250000 0.4444444), wk = 0.0046296 k( 124) = ( 0.3333333 0.1250000 -0.4444444), wk = 0.0046296 k( 125) = ( 0.3333333 0.1250000 -0.3333333), wk = 0.0046296 k( 126) = ( 0.3333333 0.1250000 -0.2222222), wk = 0.0046296 k( 127) = ( 0.3333333 0.1250000 -0.1111111), wk = 0.0046296 k( 128) = ( 0.3333333 0.2500000 0.0000000), wk = 0.0046296 k( 129) = ( 0.3333333 0.2500000 0.1111111), wk = 0.0046296 k( 130) = ( 0.3333333 0.2500000 0.2222222), wk = 0.0046296 k( 131) = ( 0.3333333 0.2500000 0.3333333), wk = 0.0046296 k( 132) = ( 0.3333333 0.2500000 0.4444444), wk = 0.0046296 k( 133) = ( 0.3333333 0.2500000 -0.4444444), wk = 0.0046296 k( 134) = ( 0.3333333 0.2500000 -0.3333333), wk = 0.0046296 k( 135) = ( 0.3333333 0.2500000 -0.2222222), wk = 0.0046296 k( 136) = ( 0.3333333 0.2500000 -0.1111111), wk = 0.0046296 k( 137) = ( 0.3333333 0.3750000 0.0000000), wk = 0.0046296 k( 138) = ( 0.3333333 0.3750000 0.1111111), wk = 0.0046296 k( 139) = ( 0.3333333 0.3750000 0.2222222), wk = 0.0046296 k( 140) = ( 0.3333333 0.3750000 0.3333333), wk = 0.0046296 k( 141) = ( 0.3333333 0.3750000 0.4444444), wk = 0.0046296 k( 142) = ( 0.3333333 0.3750000 -0.4444444), wk = 0.0046296 k( 143) = ( 0.3333333 0.3750000 -0.3333333), wk = 0.0046296 k( 144) = ( 0.3333333 0.3750000 -0.2222222), wk = 0.0046296 k( 145) = ( 0.3333333 0.3750000 -0.1111111), wk = 0.0046296 k( 146) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0046296 k( 147) = ( 0.3333333 -0.5000000 0.1111111), wk = 0.0046296 k( 148) = ( 0.3333333 -0.5000000 0.2222222), wk = 0.0046296 k( 149) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0046296 k( 150) = ( 0.3333333 -0.5000000 0.4444444), wk = 0.0046296 k( 151) = ( 0.3333333 -0.5000000 -0.4444444), wk = 0.0046296 k( 152) = ( 0.3333333 -0.5000000 -0.3333333), wk = 0.0046296 k( 153) = ( 0.3333333 -0.5000000 -0.2222222), wk = 0.0046296 k( 154) = ( 0.3333333 -0.5000000 -0.1111111), wk = 0.0046296 k( 155) = ( 0.3333333 -0.3750000 0.0000000), wk = 0.0046296 k( 156) = ( 0.3333333 -0.3750000 0.1111111), wk = 0.0046296 k( 157) = ( 0.3333333 -0.3750000 0.2222222), wk = 0.0046296 k( 158) = ( 0.3333333 -0.3750000 0.3333333), wk = 0.0046296 k( 159) = ( 0.3333333 -0.3750000 0.4444444), wk = 0.0046296 k( 160) = ( 0.3333333 -0.3750000 -0.4444444), wk = 0.0046296 k( 161) = ( 0.3333333 -0.3750000 -0.3333333), wk = 0.0046296 k( 162) = ( 0.3333333 -0.3750000 -0.2222222), wk = 0.0046296 k( 163) = ( 0.3333333 -0.3750000 -0.1111111), wk = 0.0046296 k( 164) = ( 0.3333333 -0.2500000 0.0000000), wk = 0.0046296 k( 165) = ( 0.3333333 -0.2500000 0.1111111), wk = 0.0046296 k( 166) = ( 0.3333333 -0.2500000 0.2222222), wk = 0.0046296 k( 167) = ( 0.3333333 -0.2500000 0.3333333), wk = 0.0046296 k( 168) = ( 0.3333333 -0.2500000 0.4444444), wk = 0.0046296 k( 169) = ( 0.3333333 -0.2500000 -0.4444444), wk = 0.0046296 k( 170) = ( 0.3333333 -0.2500000 -0.3333333), wk = 0.0046296 k( 171) = ( 0.3333333 -0.2500000 -0.2222222), wk = 0.0046296 k( 172) = ( 0.3333333 -0.2500000 -0.1111111), wk = 0.0046296 k( 173) = ( 0.3333333 -0.1250000 0.0000000), wk = 0.0046296 k( 174) = ( 0.3333333 -0.1250000 0.1111111), wk = 0.0046296 k( 175) = ( 0.3333333 -0.1250000 0.2222222), wk = 0.0046296 k( 176) = ( 0.3333333 -0.1250000 0.3333333), wk = 0.0046296 k( 177) = ( 0.3333333 -0.1250000 0.4444444), wk = 0.0046296 k( 178) = ( 0.3333333 -0.1250000 -0.4444444), wk = 0.0046296 k( 179) = ( 0.3333333 -0.1250000 -0.3333333), wk = 0.0046296 k( 180) = ( 0.3333333 -0.1250000 -0.2222222), wk = 0.0046296 k( 181) = ( 0.3333333 -0.1250000 -0.1111111), wk = 0.0046296 k( 182) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0023148 k( 183) = ( -0.5000000 0.0000000 0.1111111), wk = 0.0046296 k( 184) = ( -0.5000000 0.0000000 0.2222222), wk = 0.0046296 k( 185) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0046296 k( 186) = ( -0.5000000 0.0000000 0.4444444), wk = 0.0046296 k( 187) = ( -0.5000000 0.1250000 -0.0000000), wk = 0.0046296 k( 188) = ( -0.5000000 0.1250000 0.1111111), wk = 0.0046296 k( 189) = ( -0.5000000 0.1250000 0.2222222), wk = 0.0046296 k( 190) = ( -0.5000000 0.1250000 0.3333333), wk = 0.0046296 k( 191) = ( -0.5000000 0.1250000 0.4444444), wk = 0.0046296 k( 192) = ( -0.5000000 0.1250000 -0.4444444), wk = 0.0046296 k( 193) = ( -0.5000000 0.1250000 -0.3333333), wk = 0.0046296 k( 194) = ( -0.5000000 0.1250000 -0.2222222), wk = 0.0046296 k( 195) = ( -0.5000000 0.1250000 -0.1111111), wk = 0.0046296 k( 196) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0046296 k( 197) = ( -0.5000000 0.2500000 0.1111111), wk = 0.0046296 k( 198) = ( -0.5000000 0.2500000 0.2222222), wk = 0.0046296 k( 199) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0046296 k( 200) = ( -0.5000000 0.2500000 0.4444444), wk = 0.0046296 k( 201) = ( -0.5000000 0.2500000 -0.4444444), wk = 0.0046296 k( 202) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0046296 k( 203) = ( -0.5000000 0.2500000 -0.2222222), wk = 0.0046296 k( 204) = ( -0.5000000 0.2500000 -0.1111111), wk = 0.0046296 k( 205) = ( -0.5000000 0.3750000 -0.0000000), wk = 0.0046296 k( 206) = ( -0.5000000 0.3750000 0.1111111), wk = 0.0046296 k( 207) = ( -0.5000000 0.3750000 0.2222222), wk = 0.0046296 k( 208) = ( -0.5000000 0.3750000 0.3333333), wk = 0.0046296 k( 209) = ( -0.5000000 0.3750000 0.4444444), wk = 0.0046296 k( 210) = ( -0.5000000 0.3750000 -0.4444444), wk = 0.0046296 k( 211) = ( -0.5000000 0.3750000 -0.3333333), wk = 0.0046296 k( 212) = ( -0.5000000 0.3750000 -0.2222222), wk = 0.0046296 k( 213) = ( -0.5000000 0.3750000 -0.1111111), wk = 0.0046296 k( 214) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0023148 k( 215) = ( -0.5000000 -0.5000000 0.1111111), wk = 0.0046296 k( 216) = ( -0.5000000 -0.5000000 0.2222222), wk = 0.0046296 k( 217) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0046296 k( 218) = ( -0.5000000 -0.5000000 0.4444444), wk = 0.0046296 Dense grid: 43425 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 17623 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 146, 18) NL pseudopotentials 0.03 Mb ( 73, 28) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1208) G-vector shells 0.01 Mb ( 1099) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.16 Mb ( 146, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.02 Mb ( 28, 2, 18) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 9.99999, renormalised to 10.00000 Starting wfc are 16 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 2.2 secs per-process dynamical memory: 15.5 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.51E-04, avg # of iterations = 3.1 total cpu time spent up to now is 14.7 secs total energy = -39.96671037 Ry Harris-Foulkes estimate = -39.97493626 Ry estimated scf accuracy < 0.01479478 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-04, avg # of iterations = 2.1 total cpu time spent up to now is 20.5 secs total energy = -39.97033881 Ry Harris-Foulkes estimate = -39.97128467 Ry estimated scf accuracy < 0.00179898 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-05, avg # of iterations = 2.5 total cpu time spent up to now is 26.2 secs total energy = -39.97070155 Ry Harris-Foulkes estimate = -39.97068265 Ry estimated scf accuracy < 0.00003638 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-07, avg # of iterations = 1.6 total cpu time spent up to now is 31.0 secs total energy = -39.97070432 Ry Harris-Foulkes estimate = -39.97070415 Ry estimated scf accuracy < 0.00000033 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-09, avg # of iterations = 2.0 total cpu time spent up to now is 36.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2181 PWs) bands (ev): -16.6403 -16.6403 -15.0785 -15.0785 -5.9930 -5.9930 -4.5943 -4.5943 -3.9167 -3.9167 -3.8578 -3.8578 -3.8297 -3.8297 -2.1639 -2.1639 2.8001 2.8002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1928 ( 2192 PWs) bands (ev): -16.5791 -16.5791 -15.1329 -15.1329 -5.8749 -5.8749 -4.5569 -4.5569 -4.1032 -4.1032 -3.8906 -3.8906 -3.8469 -3.8469 -2.2758 -2.2758 3.0925 3.0925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3856 ( 2215 PWs) bands (ev): -16.4109 -16.4109 -15.2763 -15.2763 -5.6372 -5.6372 -4.4637 -4.4637 -4.2554 -4.2554 -4.1559 -4.1559 -3.9691 -3.9691 -2.5007 -2.5007 3.8789 3.8789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9287 0.9287 0.0086 0.0086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5785 ( 2217 PWs) bands (ev): -16.1763 -16.1763 -15.4694 -15.4694 -5.5161 -5.5161 -4.6771 -4.6771 -4.3673 -4.3673 -4.0443 -4.0443 -4.0348 -4.0348 -2.7613 -2.7613 5.0128 5.0128 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 0.7713 ( 2201 PWs) bands (ev): -15.9250 -15.9250 -15.6860 -15.6860 -5.4270 -5.4270 -5.1435 -5.1435 -4.3227 -4.3227 -4.0667 -4.0667 -3.5698 -3.5698 -3.1108 -3.1108 6.3733 6.3736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1301 0.1394 ( 2205 PWs) bands (ev): -16.6081 -16.6081 -15.0770 -15.0770 -5.9618 -5.9618 -4.6052 -4.6052 -4.1798 -4.1798 -3.8396 -3.8396 -3.8117 -3.8117 -2.1931 -2.1931 3.1090 3.1090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0479 0.0479 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1301 0.3322 ( 2218 PWs) bands (ev): -16.5058 -16.5058 -15.1264 -15.1264 -5.8234 -5.8234 -4.5663 -4.5663 -4.4714 -4.4714 -4.0070 -4.0070 -3.8455 -3.8455 -2.3194 -2.3194 3.7704 3.7704 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 0.1301 0.5251 ( 2206 PWs) bands (ev): -16.3290 -16.3290 -15.2632 -15.2632 -5.6992 -5.6992 -4.5075 -4.5075 -4.4426 -4.4426 -4.4047 -4.4047 -3.8954 -3.8954 -2.5056 -2.5056 4.8012 4.8012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1301 0.7179 ( 2211 PWs) bands (ev): -16.1233 -16.1233 -15.4580 -15.4580 -5.6424 -5.6424 -4.8368 -4.8368 -4.4200 -4.4200 -4.0753 -4.0753 -3.9537 -3.9537 -2.7459 -2.7459 6.0783 6.0783 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 0.1301 0.9107 ( 2197 PWs) bands (ev): -15.9177 -15.9177 -15.6972 -15.6972 -5.4257 -5.4257 -5.1244 -5.1244 -4.3739 -4.3739 -4.0317 -4.0317 -3.5751 -3.5751 -3.1072 -3.1072 6.6257 6.6261 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 0.1301-0.6319 ( 2200 PWs) bands (ev): -15.9731 -15.9731 -15.7104 -15.7104 -5.2492 -5.2492 -4.9662 -4.9662 -4.3215 -4.3215 -4.1365 -4.1365 -3.5682 -3.5682 -3.1356 -3.1356 5.4223 5.4224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1301-0.4391 ( 2195 PWs) bands (ev): -16.2488 -16.2488 -15.4977 -15.4977 -5.3488 -5.3488 -4.4029 -4.4029 -4.3691 -4.3691 -4.1309 -4.1309 -3.9186 -3.9186 -2.8006 -2.8006 4.2313 4.2314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1301-0.2462 ( 2188 PWs) bands (ev): -16.4735 -16.4735 -15.2926 -15.2926 -5.6236 -5.6236 -4.5038 -4.5038 -4.0230 -4.0230 -4.0049 -4.0049 -3.8984 -3.8984 -2.5189 -2.5189 3.3681 3.3681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1301-0.0534 ( 2183 PWs) bands (ev): -16.6004 -16.6004 -15.1373 -15.1373 -5.8974 -5.8974 -4.5916 -4.5916 -3.9038 -3.9038 -3.8892 -3.8892 -3.8532 -3.8532 -2.2632 -2.2632 2.9591 2.9591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2602 0.2788 ( 2211 PWs) bands (ev): -16.5276 -16.5276 -15.0751 -15.0751 -5.8835 -5.8835 -4.6806 -4.6806 -4.5452 -4.5452 -3.9622 -3.9622 -3.7840 -3.7840 -2.2671 -2.2671 3.9143 3.9143 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 0.2602 0.4717 ( 2214 PWs) bands (ev): -16.4196 -16.4196 -15.1241 -15.1241 -5.7859 -5.7859 -4.8254 -4.8254 -4.5525 -4.5525 -4.2065 -4.2065 -3.7873 -3.7873 -2.3775 -2.3775 4.7895 4.7895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2637 0.2637 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2602 0.6645 ( 2207 PWs) bands (ev): -16.2766 -16.2766 -15.2609 -15.2609 -5.7620 -5.7620 -4.6047 -4.6047 -4.5334 -4.5334 -4.4838 -4.4838 -3.8311 -3.8311 -2.5151 -2.5151 5.9106 5.9107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2602 0.8573 ( 2196 PWs) bands (ev): -16.1238 -16.1238 -15.4690 -15.4690 -5.6268 -5.6268 -4.7970 -4.7970 -4.5016 -4.5016 -4.0721 -4.0721 -3.9140 -3.9140 -2.7444 -2.7444 6.1970 6.1970 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 0.2602 1.0501 ( 2197 PWs) bands (ev): -15.9559 -15.9559 -15.7368 -15.7368 -5.2459 -5.2459 -4.9201 -4.9201 -4.4421 -4.4421 -4.0555 -4.0555 -3.5786 -3.5786 -3.1273 -3.1273 6.0074 6.0113 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 0.2602-0.4925 ( 2193 PWs) bands (ev): -16.0322 -16.0322 -15.7554 -15.7554 -5.0002 -5.0002 -4.6823 -4.6823 -4.3387 -4.3387 -4.2333 -4.2333 -3.5478 -3.5478 -3.1747 -3.1747 4.7916 4.7916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.7193 0.7193 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2602-0.2996 ( 2189 PWs) bands (ev): -16.2986 -16.2986 -15.5257 -15.5257 -5.2523 -5.2523 -4.4403 -4.4403 -4.1831 -4.1831 -4.1535 -4.1535 -3.7384 -3.7384 -2.8607 -2.8607 3.8893 3.8894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0601 0.0601 0.0072 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2602-0.1068 ( 2188 PWs) bands (ev): -16.4837 -16.4837 -15.3007 -15.3007 -5.6307 -5.6307 -4.5762 -4.5762 -3.9891 -3.9891 -3.9562 -3.9562 -3.8213 -3.8213 -2.5259 -2.5259 3.4020 3.4020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2602 0.0860 ( 2192 PWs) bands (ev): -16.5591 -16.5591 -15.1358 -15.1358 -5.8741 -5.8741 -4.6395 -4.6395 -4.1809 -4.1809 -3.8798 -3.8798 -3.8398 -3.8398 -2.2804 -2.2804 3.4147 3.4147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0515 0.0515 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3903 0.4182 ( 2215 PWs) bands (ev): -16.4425 -16.4425 -15.0765 -15.0765 -5.8005 -5.8005 -4.9839 -4.9839 -4.6046 -4.6046 -4.1398 -4.1398 -3.7377 -3.7377 -2.3471 -2.3471 4.9622 4.9622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3903 0.6111 ( 2208 PWs) bands (ev): -16.3729 -16.3729 -15.1262 -15.1262 -5.7829 -5.7829 -4.9581 -4.9581 -4.5826 -4.5826 -4.3044 -4.3044 -3.7480 -3.7480 -2.4085 -2.4085 5.8287 5.8288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3903 0.8039 ( 2207 PWs) bands (ev): -16.2883 -16.2883 -15.2683 -15.2683 -5.7465 -5.7465 -4.6450 -4.6450 -4.4914 -4.4914 -4.4696 -4.4696 -3.8121 -3.8121 -2.5079 -2.5079 5.7215 5.7215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3903 0.9967 ( 2207 PWs) bands (ev): -16.1776 -16.1776 -15.4956 -15.4956 -5.4845 -5.4845 -4.5888 -4.5888 -4.5625 -4.5625 -4.0179 -4.0179 -3.9383 -3.9383 -2.7612 -2.7612 5.4247 5.4247 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 0.3903 1.1895 ( 2200 PWs) bands (ev): -16.0158 -16.0158 -15.7809 -15.7809 -4.9969 -4.9969 -4.6379 -4.6379 -4.4748 -4.4748 -4.1379 -4.1379 -3.5526 -3.5526 -3.1670 -3.1670 5.3961 5.5077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3903-0.3530 ( 2193 PWs) bands (ev): -16.0684 -16.0684 -15.7941 -15.7941 -4.8300 -4.8300 -4.4575 -4.4575 -4.3536 -4.3536 -4.3137 -4.3137 -3.5019 -3.5019 -3.2135 -3.2135 4.5909 4.5909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3903-0.1602 ( 2194 PWs) bands (ev): -16.2990 -16.2990 -15.5363 -15.5363 -5.2479 -5.2479 -4.5322 -4.5322 -4.1425 -4.1425 -4.1113 -4.1113 -3.6991 -3.6991 -2.8699 -2.8699 4.0537 4.0537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0032 0.0032 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3903 0.0326 ( 2199 PWs) bands (ev): -16.4364 -16.4364 -15.2955 -15.2955 -5.6426 -5.6426 -4.6387 -4.6387 -4.1156 -4.1156 -4.0070 -4.0070 -3.9124 -3.9124 -2.5016 -2.5016 3.9525 3.9525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3903 0.2254 ( 2209 PWs) bands (ev): -16.4760 -16.4760 -15.1314 -15.1314 -5.8247 -5.8247 -4.7087 -4.7087 -4.5202 -4.5202 -4.0525 -4.0525 -3.7888 -3.7888 -2.3298 -2.3298 4.2812 4.2812 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 = 0.0000-0.5204-0.5577 ( 2216 PWs) bands (ev): -16.4057 -16.4057 -15.0782 -15.0782 -5.7644 -5.7644 -5.1152 -5.1152 -4.6102 -4.6102 -4.2162 -4.2162 -3.7193 -3.7193 -2.3822 -2.3822 5.8043 5.8043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4210 0.4210 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5204-0.3648 ( 2210 PWs) bands (ev): -16.3974 -16.3974 -15.1285 -15.1285 -5.7912 -5.7912 -4.8943 -4.8943 -4.6028 -4.6028 -4.2391 -4.2391 -3.7487 -3.7487 -2.3866 -2.3866 5.2881 5.2881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7970 0.7970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5204-0.1720 ( 2203 PWs) bands (ev): -16.3561 -16.3561 -15.2817 -15.2817 -5.6814 -5.6814 -4.6610 -4.6610 -4.3571 -4.3571 -4.2653 -4.2653 -3.8475 -3.8475 -2.4942 -2.4942 4.8102 4.8103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9642 0.9642 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5204 0.0208 ( 2198 PWs) bands (ev): -16.2501 -16.2501 -15.5235 -15.5235 -5.3289 -5.3289 -4.5854 -4.5854 -4.3078 -4.3078 -4.0263 -4.0263 -3.8586 -3.8586 -2.8087 -2.8087 4.6406 4.6406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5204 0.2136 ( 2193 PWs) bands (ev): -16.0618 -16.0618 -15.8044 -15.8044 -4.8282 -4.8282 -4.4580 -4.4580 -4.4240 -4.4240 -4.2430 -4.2430 -3.5010 -3.5010 -3.2109 -3.2109 4.8347 4.8347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8397 0.8397 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0481 0.1033 ( 2173 PWs) bands (ev): -16.5530 -16.5530 -15.2072 -15.2072 -5.7819 -5.7819 -4.5760 -4.5760 -3.9400 -3.9400 -3.8960 -3.8960 -3.8583 -3.8583 -2.3793 -2.3793 3.1157 3.1157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0481 0.2962 ( 2190 PWs) bands (ev): -16.3877 -16.3877 -15.3992 -15.3992 -5.4535 -5.4535 -4.4612 -4.4612 -4.1065 -4.1065 -4.0759 -4.0759 -3.8718 -3.8718 -2.6751 -2.6751 3.6372 3.6372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0481 0.4890 ( 2196 PWs) bands (ev): -16.1359 -16.1359 -15.6177 -15.6177 -5.2122 -5.2122 -4.5859 -4.5859 -4.3253 -4.3253 -4.1944 -4.1944 -3.7525 -3.7525 -2.9730 -2.9730 4.5781 4.5781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.1283 0.1283 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0481 0.6818 ( 2194 PWs) bands (ev): -15.8527 -15.8527 -15.8231 -15.8231 -5.1711 -5.1711 -5.1099 -5.1099 -4.3644 -4.3644 -4.0977 -4.0977 -3.3497 -3.3497 -3.3381 -3.3381 5.8239 5.8239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0481 0.8746 ( 2202 PWs) bands (ev): -16.0216 -16.0216 -15.5779 -15.5779 -5.5497 -5.5497 -4.9828 -4.9828 -4.4234 -4.4234 -3.9781 -3.9781 -3.8242 -3.8242 -2.9097 -2.9097 6.5268 6.5269 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 = 0.1667-0.0481-0.6679 ( 2208 PWs) bands (ev): -16.2118 -16.2118 -15.3534 -15.3534 -5.7058 -5.7058 -4.6702 -4.6702 -4.4733 -4.4733 -4.3115 -4.3115 -3.8996 -3.8996 -2.6135 -2.6135 5.7935 5.7935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0481-0.4751 ( 2210 PWs) bands (ev): -16.3956 -16.3956 -15.1841 -15.1841 -5.7497 -5.7497 -4.6402 -4.6402 -4.5036 -4.5036 -4.2607 -4.2607 -3.8457 -3.8457 -2.4211 -2.4211 4.5908 4.5908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9506 0.9506 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0481-0.2823 ( 2209 PWs) bands (ev): -16.5409 -16.5409 -15.0877 -15.0877 -5.8827 -5.8827 -4.6057 -4.6057 -4.4743 -4.4743 -3.9372 -3.9372 -3.8152 -3.8152 -2.2650 -2.2650 3.6595 3.6595 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 = 0.1667-0.0481-0.0895 ( 2199 PWs) bands (ev): -16.6034 -16.6034 -15.0927 -15.0927 -5.9475 -5.9475 -4.6191 -4.6191 -4.1286 -4.1286 -3.8463 -3.8463 -3.8145 -3.8145 -2.2091 -2.2091 3.1253 3.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0820 0.2428 ( 2195 PWs) bands (ev): -16.5175 -16.5175 -15.2058 -15.2058 -5.7758 -5.7758 -4.6361 -4.6361 -4.0981 -4.0981 -3.9195 -3.9195 -3.8765 -3.8765 -2.3766 -2.3766 3.5424 3.5424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0820 0.4356 ( 2198 PWs) bands (ev): -16.3173 -16.3173 -15.3819 -15.3819 -5.5291 -5.5291 -4.4948 -4.4948 -4.3229 -4.3229 -4.1195 -4.1195 -3.9960 -3.9960 -2.6287 -2.6287 4.3623 4.3624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0820 0.6284 ( 2199 PWs) bands (ev): -16.0644 -16.0644 -15.5871 -15.5871 -5.4307 -5.4307 -4.8624 -4.8624 -4.3351 -4.3351 -4.0964 -4.0964 -3.8067 -3.8067 -2.9279 -2.9279 5.4851 5.4851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0820 0.8212 ( 2204 PWs) bands (ev): -15.8142 -15.8142 -15.7964 -15.7964 -5.3277 -5.3277 -5.2804 -5.2804 -4.2725 -4.2725 -4.1173 -4.1173 -3.3304 -3.3304 -3.3280 -3.3280 6.8008 6.8008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9786 0.9786 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0820 1.0141 ( 2203 PWs) bands (ev): -16.0321 -16.0321 -15.5733 -15.5733 -5.5322 -5.5322 -4.9795 -4.9795 -4.3425 -4.3425 -4.0470 -4.0470 -3.8173 -3.8173 -2.9138 -2.9138 6.1125 6.1126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0820-0.5285 ( 2204 PWs) bands (ev): -16.2666 -16.2666 -15.3668 -15.3668 -5.6059 -5.6059 -4.5028 -4.5028 -4.4702 -4.4702 -4.2297 -4.2297 -3.9592 -3.9592 -2.6164 -2.6164 4.8874 4.8874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6632 0.6632 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0820-0.3357 ( 2203 PWs) bands (ev): -16.4725 -16.4725 -15.1976 -15.1976 -5.7585 -5.7585 -4.6134 -4.6134 -4.3135 -4.3135 -4.0344 -4.0344 -3.8683 -3.8683 -2.3867 -2.3867 3.9107 3.9107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0820-0.1429 ( 2183 PWs) bands (ev): -16.6020 -16.6020 -15.0973 -15.0973 -5.9620 -5.9620 -4.7005 -4.7005 -4.0902 -4.0902 -3.8287 -3.8287 -3.7984 -3.7984 -2.2025 -2.2025 3.2847 3.2847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0820 0.0499 ( 2180 PWs) bands (ev): -16.6198 -16.6198 -15.0994 -15.0994 -5.9817 -5.9817 -4.7125 -4.7125 -3.9219 -3.9219 -3.8388 -3.8388 -3.8140 -3.8140 -2.1869 -2.1869 3.1465 3.1465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2121 0.3822 ( 2205 PWs) bands (ev): -16.4386 -16.4386 -15.1979 -15.1979 -5.7616 -5.7616 -4.6828 -4.6828 -4.4148 -4.4148 -4.1087 -4.1087 -3.8221 -3.8221 -2.3940 -2.3940 4.3715 4.3715 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 = 0.1667 0.2121 0.5750 ( 2202 PWs) bands (ev): -16.2394 -16.2394 -15.3641 -15.3641 -5.6515 -5.6515 -4.5728 -4.5728 -4.5110 -4.5110 -4.2614 -4.2614 -3.9193 -3.9193 -2.6127 -2.6127 5.3287 5.3287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9530 0.9530 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2121 0.7678 ( 2206 PWs) bands (ev): -16.0222 -16.0222 -15.5719 -15.5719 -5.5589 -5.5589 -5.0068 -5.0068 -4.3487 -4.3487 -4.0352 -4.0352 -3.8184 -3.8184 -2.9098 -2.9098 6.4894 6.4895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2121 0.9606 ( 2198 PWs) bands (ev): -15.8163 -15.8163 -15.8084 -15.8084 -5.2806 -5.2806 -5.2608 -5.2608 -4.2368 -4.2368 -4.1677 -4.1677 -3.3328 -3.3328 -3.3306 -3.3306 6.5665 6.5672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7686 0.7686 0.0203 0.0203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2121 1.1535 ( 2197 PWs) bands (ev): -16.0802 -16.0802 -15.6023 -15.6023 -5.3688 -5.3688 -4.7761 -4.7761 -4.3793 -4.3793 -4.0966 -4.0966 -3.7960 -3.7960 -2.9363 -2.9363 5.3593 5.3594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2121-0.3891 ( 2206 PWs) bands (ev): -16.3339 -16.3339 -15.3956 -15.3956 -5.5086 -5.5086 -4.5876 -4.5876 -4.2387 -4.2387 -4.0464 -4.0464 -3.9622 -3.9622 -2.6364 -2.6364 4.3778 4.3778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7923 0.7923 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2121-0.1963 ( 2193 PWs) bands (ev): -16.5238 -16.5238 -15.2148 -15.2148 -5.7953 -5.7953 -4.7469 -4.7469 -4.0071 -4.0071 -3.8826 -3.8826 -3.8365 -3.8365 -2.3713 -2.3713 3.7065 3.7065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2121-0.0035 ( 2188 PWs) bands (ev): -16.6090 -16.6090 -15.1050 -15.1050 -5.9928 -5.9928 -4.8183 -4.8183 -3.9413 -3.9413 -3.8317 -3.8317 -3.7711 -3.7711 -2.1856 -2.1856 3.4599 3.4599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2121 0.1894 ( 2194 PWs) bands (ev): -16.5752 -16.5752 -15.1006 -15.1006 -5.9538 -5.9538 -4.7877 -4.7877 -4.2140 -4.2140 -3.8417 -3.8417 -3.7610 -3.7610 -2.2165 -2.2165 3.7085 3.7086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3831 0.3831 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3422 0.5216 ( 2203 PWs) bands (ev): -16.3598 -16.3598 -15.1900 -15.1900 -5.7725 -5.7725 -4.7569 -4.7569 -4.5673 -4.5673 -4.3190 -4.3190 -3.7778 -3.7778 -2.4295 -2.4295 5.3377 5.3377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3422 0.7144 ( 2206 PWs) bands (ev): -16.2015 -16.2015 -15.3552 -15.3552 -5.7240 -5.7240 -4.6890 -4.6890 -4.5091 -4.5091 -4.2996 -4.2996 -3.8892 -3.8892 -2.6123 -2.6123 6.2270 6.2272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3422 0.9072 ( 2209 PWs) bands (ev): -16.0369 -16.0369 -15.5801 -15.5801 -5.5097 -5.5097 -4.9484 -4.9484 -4.3587 -4.3587 -4.0501 -4.0501 -3.8151 -3.8151 -2.9156 -2.9156 6.0333 6.0334 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 = 0.1667 0.3422 1.1001 ( 2198 PWs) bands (ev): -15.8569 -15.8569 -15.8522 -15.8522 -5.0627 -5.0627 -5.0539 -5.0539 -4.2714 -4.2714 -4.2283 -4.2283 -3.3498 -3.3498 -3.3475 -3.3475 5.8386 5.8388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9768 0.9768 0.6404 0.6404 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3422 1.2929 ( 2195 PWs) bands (ev): -16.1360 -16.1360 -15.6477 -15.6477 -5.1704 -5.1704 -4.5245 -4.5245 -4.4753 -4.4753 -4.0903 -4.0903 -3.7242 -3.7242 -2.9807 -2.9807 4.9922 4.9922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3422-0.2497 ( 2197 PWs) bands (ev): -16.3750 -16.3750 -15.4224 -15.4224 -5.4744 -5.4744 -4.7372 -4.7372 -4.0578 -4.0578 -3.9406 -3.9406 -3.8049 -3.8049 -2.6736 -2.6736 4.3148 4.3148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3422-0.0569 ( 2199 PWs) bands (ev): -16.5228 -16.5228 -15.2236 -15.2236 -5.8140 -5.8140 -4.8657 -4.8657 -3.9376 -3.9376 -3.8656 -3.8656 -3.7932 -3.7932 -2.3667 -2.3667 3.9966 3.9966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3422 0.1359 ( 2201 PWs) bands (ev): -16.5585 -16.5585 -15.1055 -15.1055 -5.9583 -5.9583 -4.8838 -4.8838 -4.2624 -4.2624 -3.8503 -3.8503 -3.7166 -3.7166 -2.2208 -2.2208 4.1012 4.1012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9562 0.9562 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3422 0.3288 ( 2200 PWs) bands (ev): -16.4924 -16.4924 -15.0979 -15.0979 -5.8794 -5.8794 -4.8282 -4.8282 -4.5923 -4.5923 -3.9972 -3.9972 -3.7145 -3.7145 -2.2865 -2.2865 4.5816 4.5816 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 = 0.1667-0.5684-0.4543 ( 2208 PWs) bands (ev): -16.3304 -16.3304 -15.1846 -15.1846 -5.7851 -5.7851 -4.7966 -4.7966 -4.5534 -4.5534 -4.4080 -4.4080 -3.7785 -3.7785 -2.4490 -2.4490 5.9817 5.9818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5684-0.2615 ( 2205 PWs) bands (ev): -16.2292 -16.2292 -15.3587 -15.3587 -5.6721 -5.6721 -4.6140 -4.6140 -4.4839 -4.4839 -4.2776 -4.2776 -3.9229 -3.9229 -2.6132 -2.6132 5.4368 5.4369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9851 0.9851 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5684-0.0687 ( 2191 PWs) bands (ev): -16.0987 -16.0987 -15.6071 -15.6071 -5.3164 -5.3164 -4.7156 -4.7156 -4.3565 -4.3565 -4.1339 -4.1339 -3.7844 -3.7844 -2.9469 -2.9469 5.0799 5.0800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5684 0.1242 ( 2199 PWs) bands (ev): -15.9168 -15.9168 -15.8955 -15.8955 -4.7969 -4.7969 -4.7718 -4.7718 -4.4067 -4.4067 -4.2095 -4.2095 -3.3694 -3.3694 -3.3580 -3.3580 5.0798 5.0799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3083 0.3083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5684 0.3170 ( 2203 PWs) bands (ev): -16.1675 -16.1675 -15.6825 -15.6825 -5.0577 -5.0577 -4.6592 -4.6592 -4.2727 -4.2727 -4.0492 -4.0492 -3.6214 -3.6214 -3.0322 -3.0322 5.0191 5.0191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9790 0.9790 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5684-1.2256 ( 2198 PWs) bands (ev): -16.3683 -16.3683 -15.4305 -15.4305 -5.4836 -5.4836 -4.8352 -4.8352 -4.0466 -4.0466 -3.8837 -3.8837 -3.7906 -3.7906 -2.6719 -2.6719 4.6612 4.6612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5684-1.0328 ( 2206 PWs) bands (ev): -16.4701 -16.4701 -15.2189 -15.2189 -5.7999 -5.7999 -4.9006 -4.9006 -4.2203 -4.2203 -3.9575 -3.9575 -3.7411 -3.7411 -2.3709 -2.3709 4.6422 4.6422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4970 0.4970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5684-0.8400 ( 2201 PWs) bands (ev): -16.4766 -16.4766 -15.1012 -15.1012 -5.8777 -5.8777 -4.8789 -4.8789 -4.6495 -4.6495 -4.0159 -4.0159 -3.6798 -3.6798 -2.2940 -2.2940 4.9370 4.9370 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 = 0.1667-0.5684-0.6471 ( 2211 PWs) bands (ev): -16.4178 -16.4178 -15.0945 -15.0945 -5.8034 -5.8034 -4.9849 -4.9849 -4.6908 -4.6908 -4.1729 -4.1729 -3.6961 -3.6961 -2.3599 -2.3599 5.4847 5.4848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0294 0.0294 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4383-0.3149 ( 2212 PWs) bands (ev): -16.3705 -16.3705 -15.1831 -15.1831 -5.7593 -5.7593 -4.7053 -4.7053 -4.5155 -4.5155 -4.3222 -4.3222 -3.8242 -3.8242 -2.4323 -2.4323 4.9552 4.9552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4383-0.1221 ( 2199 PWs) bands (ev): -16.3037 -16.3037 -15.3740 -15.3740 -5.5484 -5.5484 -4.4527 -4.4527 -4.3810 -4.3810 -4.1657 -4.1657 -4.0021 -4.0021 -2.6246 -2.6246 4.4246 4.4246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0175 0.0175 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4383 0.0707 ( 2190 PWs) bands (ev): -16.1688 -16.1688 -15.6379 -15.6379 -5.1103 -5.1103 -4.4318 -4.4318 -4.3375 -4.3375 -4.2388 -4.2388 -3.6946 -3.6946 -3.0068 -3.0068 4.2943 4.2943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.7939 0.7939 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4383 0.2636 ( 2196 PWs) bands (ev): -15.9555 -15.9555 -15.9190 -15.9190 -4.6260 -4.6260 -4.5991 -4.5991 -4.5118 -4.5118 -4.1706 -4.1706 -3.3782 -3.3782 -3.3575 -3.3575 4.6036 4.6036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0250 0.0250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4383 0.4564 ( 2197 PWs) bands (ev): -16.1578 -16.1578 -15.6867 -15.6867 -5.0719 -5.0719 -4.7218 -4.7218 -4.2831 -4.2831 -3.9910 -3.9910 -3.6348 -3.6348 -3.0238 -3.0238 5.3531 5.3535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9901 0.9901 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4383-1.0862 ( 2202 PWs) bands (ev): -16.3173 -16.3173 -15.4156 -15.4156 -5.5276 -5.5276 -4.8303 -4.8303 -4.2093 -4.2093 -4.0225 -4.0225 -3.8215 -3.8215 -2.6302 -2.6302 5.2221 5.2221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3051 0.3051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4383-0.8934 ( 2210 PWs) bands (ev): -16.3934 -16.3934 -15.2053 -15.2053 -5.7808 -5.7808 -4.8352 -4.8352 -4.5430 -4.5430 -4.1757 -4.1757 -3.7131 -3.7131 -2.4007 -2.4007 5.3507 5.3507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0359 0.0359 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4383-0.7005 ( 2215 PWs) bands (ev): -16.4099 -16.4099 -15.0954 -15.0954 -5.7998 -5.7998 -4.9941 -4.9941 -4.7264 -4.7264 -4.1851 -4.1851 -3.6803 -3.6803 -2.3654 -2.3654 5.7231 5.7231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0693 0.0693 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4383-0.5077 ( 2209 PWs) bands (ev): -16.3988 -16.3988 -15.0896 -15.0896 -5.7703 -5.7703 -5.0575 -5.0575 -4.6218 -4.6218 -4.2367 -4.2367 -3.7193 -3.7193 -2.3880 -2.3880 5.7803 5.7803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7665 0.7665 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3082-0.1755 ( 2216 PWs) bands (ev): -16.4529 -16.4529 -15.1887 -15.1887 -5.7436 -5.7436 -4.5160 -4.5160 -4.4295 -4.4295 -4.1115 -4.1115 -3.8902 -3.8902 -2.3984 -2.3984 3.9350 3.9350 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 = 0.1667-0.3082 0.0173 ( 2188 PWs) bands (ev): -16.3785 -16.3785 -15.3935 -15.3935 -5.4603 -5.4603 -4.4300 -4.4300 -4.1420 -4.1420 -4.0828 -4.0828 -3.9279 -3.9279 -2.6653 -2.6653 3.6677 3.6677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3082 0.2102 ( 2187 PWs) bands (ev): -16.2073 -16.2073 -15.6540 -15.6540 -5.0097 -5.0097 -4.3248 -4.3248 -4.2966 -4.2966 -4.2648 -4.2648 -3.5967 -3.5967 -3.0663 -3.0663 3.8852 3.8852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9963 0.9963 0.9630 0.9630 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3082 0.4030 ( 2197 PWs) bands (ev): -15.9525 -15.9525 -15.9087 -15.9087 -4.6671 -4.6671 -4.6290 -4.6290 -4.5377 -4.5377 -4.1266 -4.1266 -3.3814 -3.3814 -3.3561 -3.3561 4.5753 4.5753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3082 0.5958 ( 2198 PWs) bands (ev): -16.1120 -16.1120 -15.6581 -15.6581 -5.2070 -5.2070 -4.6811 -4.6811 -4.4986 -4.4986 -3.9468 -3.9468 -3.7484 -3.7484 -2.9666 -2.9666 5.6706 5.6719 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 = 0.1667-0.3082-0.9468 ( 2204 PWs) bands (ev): -16.2494 -16.2494 -15.3874 -15.3874 -5.6195 -5.6195 -4.7267 -4.7267 -4.4561 -4.4561 -4.2391 -4.2391 -3.8041 -3.8041 -2.6088 -2.6088 5.7363 5.7363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7976 0.7976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3082-0.7540 ( 2211 PWs) bands (ev): -16.3372 -16.3372 -15.1912 -15.1912 -5.7847 -5.7847 -4.7492 -4.7492 -4.6821 -4.6821 -4.3610 -4.3610 -3.7288 -3.7288 -2.4378 -2.4378 5.9907 5.9907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3082-0.5611 ( 2210 PWs) bands (ev): -16.4017 -16.4017 -15.0887 -15.0887 -5.7695 -5.7695 -5.0444 -5.0444 -4.6220 -4.6220 -4.2333 -4.2333 -3.7208 -3.7208 -2.3870 -2.3870 5.6565 5.6566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7192 0.7192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3082-0.3683 ( 2207 PWs) bands (ev): -16.4488 -16.4488 -15.0846 -15.0846 -5.7955 -5.7955 -4.8953 -4.8953 -4.5611 -4.5611 -4.1448 -4.1448 -3.7717 -3.7717 -2.3500 -2.3500 4.6328 4.6328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1781-0.0361 ( 2192 PWs) bands (ev): -16.5272 -16.5272 -15.1996 -15.1996 -5.7635 -5.7635 -4.5244 -4.5244 -4.0979 -4.0979 -3.9393 -3.9393 -3.9057 -3.9057 -2.3808 -2.3808 3.2604 3.2604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1781 0.1568 ( 2179 PWs) bands (ev): -16.4122 -16.4122 -15.4043 -15.4043 -5.4343 -5.4343 -4.4335 -4.4335 -4.1172 -4.1172 -4.0285 -4.0285 -3.7563 -3.7563 -2.7054 -2.7054 3.3730 3.3731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1781 0.3496 ( 2188 PWs) bands (ev): -16.1940 -16.1940 -15.6456 -15.6456 -5.0463 -5.0463 -4.3365 -4.3365 -4.3248 -4.3248 -4.2674 -4.2674 -3.6425 -3.6425 -3.0403 -3.0403 3.9900 3.9900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9995 0.9995 0.9693 0.9693 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1781 0.5424 ( 2189 PWs) bands (ev): -15.9101 -15.9101 -15.8696 -15.8696 -4.8969 -4.8969 -4.8410 -4.8410 -4.4754 -4.4754 -4.1000 -4.1000 -3.3728 -3.3728 -3.3514 -3.3514 5.0200 5.0200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1781 0.7352 ( 2196 PWs) bands (ev): -16.0554 -16.0554 -15.6132 -15.6132 -5.4087 -5.4087 -4.7875 -4.7875 -4.5607 -4.5607 -3.9403 -3.9403 -3.8152 -3.8152 -2.9253 -2.9253 6.0754 6.0754 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 = 0.1667-0.1781-0.8074 ( 2208 PWs) bands (ev): -16.2045 -16.2045 -15.3622 -15.3622 -5.7100 -5.7100 -4.6513 -4.6513 -4.5786 -4.5786 -4.3220 -4.3220 -3.8334 -3.8334 -2.6099 -2.6099 6.2474 6.2475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1781-0.6145 ( 2202 PWs) bands (ev): -16.3380 -16.3380 -15.1824 -15.1824 -5.7770 -5.7770 -4.7595 -4.7595 -4.5637 -4.5637 -4.3969 -4.3969 -3.7842 -3.7842 -2.4476 -2.4476 5.6475 5.6476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1781-0.4217 ( 2210 PWs) bands (ev): -16.4577 -16.4577 -15.0842 -15.0842 -5.8017 -5.8017 -4.8624 -4.8624 -4.5565 -4.5565 -4.1267 -4.1267 -3.7787 -3.7787 -2.3426 -2.3426 4.5043 4.5043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1781-0.2289 ( 2217 PWs) bands (ev): -16.5341 -16.5341 -15.0855 -15.0855 -5.8700 -5.8700 -4.5634 -4.5634 -4.5307 -4.5307 -3.9576 -3.9576 -3.8226 -3.8226 -2.2741 -2.2741 3.6675 3.6675 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 = 0.3333-0.0961 0.2067 ( 2193 PWs) bands (ev): -16.3049 -16.3049 -15.5354 -15.5354 -5.2399 -5.2399 -4.5034 -4.5034 -4.1396 -4.1396 -4.1244 -4.1244 -3.6837 -3.6837 -2.8780 -2.8780 3.9441 3.9441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0026 0.0026 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0961 0.3995 ( 2197 PWs) bands (ev): -16.0605 -16.0605 -15.7836 -15.7836 -4.8705 -4.8705 -4.5151 -4.5151 -4.3361 -4.3361 -4.3054 -4.3054 -3.5172 -3.5172 -3.2025 -3.2025 4.6067 4.6067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0961 0.5923 ( 2196 PWs) bands (ev): -15.9957 -15.9957 -15.7674 -15.7674 -5.0780 -5.0780 -4.7307 -4.7307 -4.4704 -4.4704 -4.1057 -4.1057 -3.5658 -3.5658 -3.1521 -3.1521 5.6325 5.6330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0961 0.7852 ( 2198 PWs) bands (ev): -16.1554 -16.1554 -15.4858 -15.4858 -5.5400 -5.5400 -4.6679 -4.6679 -4.5508 -4.5508 -4.0437 -4.0437 -3.9241 -3.9241 -2.7527 -2.7527 5.6895 5.6896 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 = 0.3333-0.0961 0.9780 ( 2213 PWs) bands (ev): -16.2768 -16.2768 -15.2650 -15.2650 -5.7613 -5.7613 -4.6350 -4.6350 -4.5209 -4.5209 -4.4890 -4.4890 -3.8123 -3.8123 -2.5123 -2.5123 5.9987 5.9987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0961-0.5646 ( 2206 PWs) bands (ev): -16.3812 -16.3812 -15.1253 -15.1253 -5.7816 -5.7816 -4.9367 -4.9367 -4.5721 -4.5721 -4.2888 -4.2888 -3.7574 -3.7574 -2.4036 -2.4036 5.5244 5.5244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9934 0.9934 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0961-0.3718 ( 2211 PWs) bands (ev): -16.4679 -16.4679 -15.0757 -15.0757 -5.8253 -5.8253 -4.8896 -4.8896 -4.5978 -4.5978 -4.0864 -4.0864 -3.7512 -3.7512 -2.3230 -2.3230 4.6029 4.6029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0961-0.1790 ( 2203 PWs) bands (ev): -16.5059 -16.5059 -15.1329 -15.1329 -5.8415 -5.8415 -4.6767 -4.6767 -4.4224 -4.4224 -3.9839 -3.9839 -3.8075 -3.8075 -2.3105 -2.3105 3.9632 3.9632 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 = 0.3333-0.0961 0.0139 ( 2198 PWs) bands (ev): -16.4576 -16.4576 -15.2986 -15.2986 -5.6373 -5.6373 -4.6215 -4.6215 -4.0428 -4.0428 -3.9591 -3.9591 -3.9074 -3.9074 -2.5100 -2.5100 3.7219 3.7219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0340 0.3461 ( 2202 PWs) bands (ev): -16.2708 -16.2708 -15.5301 -15.5301 -5.2921 -5.2921 -4.5746 -4.5746 -4.2338 -4.2338 -4.0560 -4.0560 -3.7968 -3.7968 -2.8307 -2.8307 4.4102 4.4102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7263 0.7263 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0340 0.5389 ( 2194 PWs) bands (ev): -16.0011 -16.0011 -15.7512 -15.7512 -5.0944 -5.0944 -4.7740 -4.7740 -4.3465 -4.3465 -4.2033 -4.2033 -3.5622 -3.5622 -3.1533 -3.1533 5.2942 5.2943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.2200 0.2200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0340 0.7318 ( 2198 PWs) bands (ev): -15.9467 -15.9467 -15.7149 -15.7149 -5.3129 -5.3129 -5.0154 -5.0154 -4.3265 -4.3265 -4.1253 -4.1253 -3.5729 -3.5729 -3.1212 -3.1212 5.9956 5.9956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0340 0.9246 ( 2207 PWs) bands (ev): -16.1191 -16.1191 -15.4613 -15.4613 -5.6483 -5.6483 -4.8377 -4.8377 -4.4354 -4.4354 -4.0676 -4.0676 -3.9553 -3.9553 -2.7442 -2.7442 6.2706 6.2707 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 = 0.3333 0.0340 1.1174 ( 2211 PWs) bands (ev): -16.2836 -16.2836 -15.2635 -15.2635 -5.7534 -5.7534 -4.6233 -4.6233 -4.5108 -4.5108 -4.4575 -4.4575 -3.8382 -3.8382 -2.5121 -2.5121 5.7127 5.7128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.0340-0.4252 ( 2208 PWs) bands (ev): -16.4359 -16.4359 -15.1307 -15.1307 -5.8074 -5.8074 -4.7947 -4.7947 -4.5945 -4.5945 -4.1430 -4.1430 -3.7605 -3.7605 -2.3563 -2.3563 4.7757 4.7757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0340-0.2324 ( 2197 PWs) bands (ev): -16.5424 -16.5424 -15.0843 -15.0843 -5.9319 -5.9319 -4.7993 -4.7993 -4.4460 -4.4460 -3.9009 -3.9009 -3.7337 -3.7337 -2.2360 -2.2360 4.0875 4.0875 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 = 0.3333 0.0340-0.0395 ( 2195 PWs) bands (ev): -16.5616 -16.5616 -15.1475 -15.1475 -5.9088 -5.9088 -4.8164 -4.8164 -4.0713 -4.0713 -3.8461 -3.8461 -3.7780 -3.7780 -2.2655 -2.2655 3.7525 3.7525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0340 0.1533 ( 2195 PWs) bands (ev): -16.4693 -16.4693 -15.3115 -15.3115 -5.6498 -5.6498 -4.7430 -4.7430 -3.9549 -3.9549 -3.9072 -3.9072 -3.8162 -3.8162 -2.5173 -2.5173 3.8656 3.8656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1641 0.4855 ( 2208 PWs) bands (ev): -16.2019 -16.2019 -15.5056 -15.5056 -5.4279 -5.4279 -4.5843 -4.5843 -4.4866 -4.4866 -3.9911 -3.9911 -3.9478 -3.9478 -2.7733 -2.7733 5.1569 5.1569 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 = 0.3333 0.1641 0.6783 ( 2198 PWs) bands (ev): -15.9400 -15.9400 -15.7118 -15.7118 -5.3367 -5.3367 -5.0389 -5.0389 -4.3353 -4.3353 -4.1072 -4.1072 -3.5735 -3.5735 -3.1178 -3.1178 6.1198 6.1198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1641 0.8712 ( 2212 PWs) bands (ev): -15.9167 -15.9167 -15.6877 -15.6877 -5.4446 -5.4446 -5.1642 -5.1642 -4.2740 -4.2740 -4.1110 -4.1110 -3.5682 -3.5682 -3.1063 -3.1063 6.7054 6.7055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9808 0.9808 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1641 1.0640 ( 2204 PWs) bands (ev): -16.1270 -16.1270 -15.4666 -15.4666 -5.6243 -5.6243 -4.8014 -4.8014 -4.4612 -4.4612 -4.0650 -4.0650 -3.9473 -3.9473 -2.7455 -2.7455 6.0483 6.0483 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 = 0.3333 0.1641 1.2568 ( 2200 PWs) bands (ev): -16.3353 -16.3353 -15.2804 -15.2804 -5.6986 -5.6986 -4.6858 -4.6858 -4.4048 -4.4048 -4.3188 -4.3188 -3.8188 -3.8188 -2.4954 -2.4954 5.1207 5.1207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1641-0.2858 ( 2202 PWs) bands (ev): -16.5056 -16.5056 -15.1456 -15.1456 -5.8773 -5.8773 -4.8639 -4.8639 -4.3562 -4.3562 -3.9369 -3.9369 -3.7275 -3.7275 -2.2938 -2.2938 4.4243 4.4243 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 = 0.3333 0.1641-0.0929 ( 2197 PWs) bands (ev): -16.5926 -16.5926 -15.0969 -15.0969 -6.0211 -6.0211 -4.9613 -4.9613 -4.0699 -4.0699 -3.8071 -3.8071 -3.6955 -3.6955 -2.1702 -2.1702 4.0238 4.0238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1641 0.0999 ( 2198 PWs) bands (ev): -16.5668 -16.5668 -15.1567 -15.1567 -5.9376 -5.9376 -4.9436 -4.9436 -3.9300 -3.9300 -3.8509 -3.8509 -3.7342 -3.7342 -2.2529 -2.2529 4.0253 4.0253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1641 0.2927 ( 2200 PWs) bands (ev): -16.4271 -16.4271 -15.3080 -15.3080 -5.6610 -5.6610 -4.8067 -4.8067 -4.0971 -4.0971 -3.9743 -3.9743 -3.8296 -3.8296 -2.4965 -2.4965 4.4359 4.4359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2942 0.6249 ( 2199 PWs) bands (ev): -16.1370 -16.1370 -15.4767 -15.4767 -5.5890 -5.5890 -4.7408 -4.7408 -4.5280 -4.5280 -4.0616 -4.0616 -3.9155 -3.9155 -2.7473 -2.7473 5.9476 5.9477 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 = 0.3333 0.2942 0.8178 ( 2204 PWs) bands (ev): -15.9148 -15.9148 -15.6879 -15.6879 -5.4500 -5.4500 -5.1643 -5.1643 -4.3081 -4.3081 -4.0772 -4.0772 -3.5697 -3.5697 -3.1056 -3.1056 6.8096 6.8097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2942 1.0106 ( 2193 PWs) bands (ev): -15.9245 -15.9245 -15.7026 -15.7026 -5.3964 -5.3964 -5.0978 -5.0978 -4.3536 -4.3536 -4.0640 -4.0640 -3.5742 -3.5742 -3.1103 -3.1103 6.4431 6.6791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2942 1.2034 ( 2203 PWs) bands (ev): -16.1739 -16.1739 -15.4985 -15.4985 -5.4882 -5.4882 -4.6113 -4.6113 -4.5749 -4.5749 -4.0198 -4.0198 -3.9119 -3.9119 -2.7598 -2.7598 5.5674 5.5674 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 = 0.3333 0.2942 1.3962 ( 2201 PWs) bands (ev): -16.3988 -16.3988 -15.3071 -15.3071 -5.6730 -5.6730 -4.8590 -4.8590 -4.1857 -4.1857 -4.0501 -4.0501 -3.7818 -3.7818 -2.4891 -2.4891 4.9004 4.9004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0720 0.0720 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2942-0.1464 ( 2203 PWs) bands (ev): -16.5499 -16.5499 -15.1609 -15.1609 -5.9419 -5.9419 -5.0279 -5.0279 -4.0135 -4.0135 -3.8368 -3.8368 -3.6877 -3.6877 -2.2546 -2.2546 4.4794 4.4794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2942 0.0465 ( 2194 PWs) bands (ev): -16.5924 -16.5924 -15.1038 -15.1038 -6.0458 -6.0458 -5.0706 -5.0706 -3.9788 -3.9788 -3.8196 -3.8196 -3.6531 -3.6531 -2.1580 -2.1580 4.3850 4.3850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2942 0.2393 ( 2205 PWs) bands (ev): -16.5191 -16.5191 -15.1547 -15.1547 -5.9094 -5.9094 -4.9780 -4.9780 -4.2384 -4.2384 -3.8814 -3.8814 -3.6868 -3.6868 -2.2755 -2.2755 4.6466 4.6467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7891 0.7891 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2942 0.4321 ( 2202 PWs) bands (ev): -16.3528 -16.3528 -15.2918 -15.2918 -5.6893 -5.6893 -4.7796 -4.7796 -4.3520 -4.3520 -4.2282 -4.2282 -3.7812 -3.7812 -2.4895 -2.4895 5.1835 5.1835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.6388 0.6388 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6165-0.3510 ( 2204 PWs) bands (ev): -16.1166 -16.1166 -15.4593 -15.4593 -5.6549 -5.6549 -4.8466 -4.8466 -4.4458 -4.4458 -4.0780 -4.0780 -3.9336 -3.9336 -2.7439 -2.7439 6.4389 6.4391 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 = 0.3333-0.6165-0.1581 ( 2205 PWs) bands (ev): -15.9415 -15.9415 -15.6940 -15.6940 -5.3666 -5.3666 -5.0870 -5.0870 -4.3039 -4.3039 -4.1078 -4.1078 -3.5694 -3.5694 -3.1188 -3.1188 5.9552 5.9553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6165 0.0347 ( 2195 PWs) bands (ev): -15.9651 -15.9651 -15.7503 -15.7503 -5.1943 -5.1943 -4.8536 -4.8536 -4.4928 -4.4928 -4.0343 -4.0343 -3.5793 -3.5793 -3.1334 -3.1334 5.7838 5.7842 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 = 0.3333-0.6165 0.2275 ( 2208 PWs) bands (ev): -16.2303 -16.2303 -15.5387 -15.5387 -5.3496 -5.3496 -4.7759 -4.7759 -4.2989 -4.2989 -3.8965 -3.8965 -3.8627 -3.8627 -2.7996 -2.7996 5.4132 5.4133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6165 0.4203 ( 2201 PWs) bands (ev): -16.4376 -16.4376 -15.3275 -15.3275 -5.6810 -5.6810 -4.9990 -4.9990 -3.9810 -3.9810 -3.8552 -3.8552 -3.7488 -3.7488 -2.5011 -2.5011 5.0095 5.0095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6165-1.1223 ( 2204 PWs) bands (ev): -16.5459 -16.5459 -15.1658 -15.1658 -5.9539 -5.9539 -5.1006 -5.1006 -3.9864 -3.9864 -3.8390 -3.8390 -3.6542 -3.6542 -2.2507 -2.2507 4.8515 4.8515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6165-0.9294 ( 2205 PWs) bands (ev): -16.5421 -16.5421 -15.1008 -15.1008 -5.9935 -5.9935 -5.0603 -5.0603 -4.3347 -4.3347 -3.8454 -3.8454 -3.6240 -3.6240 -2.2050 -2.2050 4.9614 4.9614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6165-0.7366 ( 2209 PWs) bands (ev): -16.4433 -16.4433 -15.1447 -15.1447 -5.8472 -5.8472 -4.9026 -4.9026 -4.6171 -4.6171 -4.0652 -4.0652 -3.6670 -3.6670 -2.3306 -2.3306 5.3073 5.3073 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 = 0.3333-0.6165-0.5438 ( 2208 PWs) bands (ev): -16.2884 -16.2884 -15.2730 -15.2730 -5.7447 -5.7447 -4.6778 -4.6778 -4.5185 -4.5185 -4.4530 -4.4530 -3.7735 -3.7735 -2.5047 -2.5047 5.8862 5.8862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4864-0.2116 ( 2213 PWs) bands (ev): -16.1543 -16.1543 -15.4631 -15.4631 -5.5694 -5.5694 -4.7496 -4.7496 -4.3796 -4.3796 -4.0568 -4.0568 -4.0091 -4.0091 -2.7541 -2.7541 5.3464 5.3465 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 = 0.3333-0.4864-0.0187 ( 2200 PWs) bands (ev): -16.0027 -16.0027 -15.7269 -15.7269 -5.1355 -5.1355 -4.8443 -4.8443 -4.3521 -4.3521 -4.1508 -4.1508 -3.5630 -3.5630 -3.1535 -3.1535 5.0286 5.0286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0059 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4864 0.1741 ( 2190 PWs) bands (ev): -16.0134 -16.0134 -15.8022 -15.8022 -4.9599 -4.9599 -4.6182 -4.6182 -4.5652 -4.5652 -4.0278 -4.0278 -3.5521 -3.5521 -3.1710 -3.1710 5.1162 5.1162 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 = 0.3333-0.4864 0.3669 ( 2206 PWs) bands (ev): -16.2638 -16.2638 -15.5635 -15.5635 -5.2863 -5.2863 -4.8726 -4.8726 -4.1341 -4.1341 -3.8715 -3.8715 -3.7137 -3.7137 -2.8485 -2.8485 5.4504 5.4504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4864 0.5597 ( 2196 PWs) bands (ev): -16.4314 -16.4314 -15.3287 -15.3287 -5.6843 -5.6843 -5.0248 -5.0248 -3.9964 -3.9964 -3.8674 -3.8674 -3.7310 -3.7310 -2.4982 -2.4982 5.2441 5.2441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4864-0.9828 ( 2212 PWs) bands (ev): -16.4957 -16.4957 -15.1574 -15.1574 -5.9063 -5.9063 -5.0411 -5.0411 -4.3327 -4.3327 -3.9108 -3.9108 -3.6423 -3.6423 -2.2835 -2.2835 5.2317 5.2318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4864-0.7900 ( 2201 PWs) bands (ev): -16.4680 -16.4680 -15.0920 -15.0920 -5.8898 -5.8898 -4.9328 -4.9328 -4.7513 -4.7513 -4.0140 -4.0140 -3.6272 -3.6272 -2.2891 -2.2891 5.4310 5.4310 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 = 0.3333-0.4864-0.5972 ( 2218 PWs) bands (ev): -16.3827 -16.3827 -15.1333 -15.1333 -5.7989 -5.7989 -4.8813 -4.8813 -4.7446 -4.7446 -4.2469 -4.2469 -3.6878 -3.6878 -2.3892 -2.3892 5.8857 5.8858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8746 0.8746 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4864-0.4044 ( 2202 PWs) bands (ev): -16.2749 -16.2749 -15.2609 -15.2609 -5.7631 -5.7631 -4.5721 -4.5721 -4.5436 -4.5436 -4.5280 -4.5280 -3.8166 -3.8166 -2.5152 -2.5152 6.0211 6.0212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3563-0.0721 ( 2199 PWs) bands (ev): -16.2253 -16.2253 -15.4873 -15.4873 -5.4006 -5.4006 -4.4965 -4.4965 -4.3621 -4.3621 -4.1052 -4.1052 -3.9692 -3.9692 -2.7842 -2.7842 4.4492 4.4492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3563 0.1207 ( 2192 PWs) bands (ev): -16.0614 -16.0614 -15.7669 -15.7669 -4.8981 -4.8981 -4.5662 -4.5662 -4.4063 -4.4063 -4.1984 -4.1984 -3.5264 -3.5264 -3.2002 -3.2002 4.4214 4.4214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1652 0.1652 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3563 0.3135 ( 2207 PWs) bands (ev): -16.0417 -16.0417 -15.8283 -15.8283 -4.8346 -4.8346 -4.6641 -4.6641 -4.4048 -4.4048 -4.0442 -4.0442 -3.5086 -3.5086 -3.2037 -3.2037 4.8428 4.8428 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 = 0.3333-0.3563 0.5063 ( 2206 PWs) bands (ev): -16.2567 -16.2567 -15.5582 -15.5582 -5.2984 -5.2984 -4.8521 -4.8521 -4.1688 -4.1688 -3.8752 -3.8752 -3.7532 -3.7532 -2.8354 -2.8354 5.4327 5.4327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0219 0.0219 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3563 0.6992 ( 2212 PWs) bands (ev): -16.3834 -16.3834 -15.3100 -15.3100 -5.6836 -5.6836 -4.9237 -4.9237 -4.2230 -4.2230 -4.0737 -4.0737 -3.7355 -3.7355 -2.4856 -2.4856 5.3540 5.3540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5452 0.5452 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3563-0.8434 ( 2207 PWs) bands (ev): -16.4258 -16.4258 -15.1427 -15.1427 -5.8349 -5.8349 -4.8803 -4.8803 -4.6944 -4.6944 -4.1105 -4.1105 -3.6622 -3.6622 -2.3446 -2.3446 5.4930 5.4930 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 = 0.3333-0.3563-0.6506 ( 2207 PWs) bands (ev): -16.4130 -16.4130 -15.0828 -15.0828 -5.7931 -5.7931 -5.0377 -5.0377 -4.7490 -4.7490 -4.1744 -4.1744 -3.6664 -3.6664 -2.3635 -2.3635 5.8890 5.8891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0327 0.0327 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3563-0.4578 ( 2205 PWs) bands (ev): -16.3763 -16.3763 -15.1248 -15.1248 -5.7797 -5.7797 -4.9323 -4.9323 -4.6031 -4.6031 -4.2994 -4.2994 -3.7426 -3.7426 -2.4078 -2.4078 5.7037 5.7037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3563-0.2650 ( 2207 PWs) bands (ev): -16.3216 -16.3216 -15.2619 -15.2619 -5.7069 -5.7069 -4.5066 -4.5066 -4.4590 -4.4590 -4.4265 -4.4265 -3.8887 -3.8887 -2.5072 -2.5072 4.8982 4.8982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2262 0.0673 ( 2189 PWs) bands (ev): -16.2866 -16.2866 -15.5176 -15.5176 -5.2736 -5.2736 -4.4115 -4.4115 -4.2369 -4.2369 -4.1572 -4.1572 -3.7958 -3.7958 -2.8411 -2.8411 3.9480 3.9480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7695 0.7695 0.0095 0.0095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2262 0.2601 ( 2191 PWs) bands (ev): -16.0849 -16.0849 -15.7902 -15.7902 -4.7931 -4.7931 -4.4240 -4.4240 -4.4028 -4.4028 -4.2601 -4.2601 -3.4862 -3.4862 -3.2312 -3.2312 4.2717 4.2717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9484 0.9484 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2262 0.4529 ( 2197 PWs) bands (ev): -16.0346 -16.0346 -15.8140 -15.8140 -4.8812 -4.8812 -4.6078 -4.6078 -4.4721 -4.4721 -4.0756 -4.0756 -3.5262 -3.5262 -3.1906 -3.1906 5.0408 5.0409 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 = 0.3333-0.2262 0.6457 ( 2212 PWs) bands (ev): -16.2126 -16.2126 -15.5259 -15.5259 -5.3892 -5.3892 -4.7243 -4.7243 -4.3867 -4.3867 -3.9383 -3.9383 -3.8878 -3.8878 -2.7833 -2.7833 5.4332 5.4332 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 = 0.3333-0.2262 0.8386 ( 2209 PWs) bands (ev): -16.3193 -16.3193 -15.2837 -15.2837 -5.7137 -5.7137 -4.7487 -4.7487 -4.4459 -4.4459 -4.3392 -4.3392 -3.7659 -3.7659 -2.4946 -2.4946 5.5450 5.5450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2262-0.7040 ( 2213 PWs) bands (ev): -16.3770 -16.3770 -15.1303 -15.1303 -5.7916 -5.7916 -4.9235 -4.9235 -4.6741 -4.6741 -4.2744 -4.2744 -3.7105 -3.7105 -2.3984 -2.3984 5.8970 5.8970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9814 0.9814 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2262-0.5112 ( 2206 PWs) bands (ev): -16.4128 -16.4128 -15.0762 -15.0762 -5.7654 -5.7654 -5.0839 -5.0839 -4.6099 -4.6099 -4.2065 -4.2065 -3.7226 -3.7226 -2.3785 -2.3785 5.5248 5.5248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2628 0.2628 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2262-0.3184 ( 2215 PWs) bands (ev): -16.4289 -16.4289 -15.1236 -15.1236 -5.7871 -5.7871 -4.7946 -4.7946 -4.5460 -4.5460 -4.1873 -4.1873 -3.7960 -3.7960 -2.3717 -2.3717 4.6427 4.6427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0803 0.0803 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2262-0.1255 ( 2206 PWs) bands (ev): -16.3977 -16.3977 -15.2774 -15.2774 -5.6470 -5.6470 -4.5140 -4.5140 -4.2781 -4.2781 -4.1840 -4.1840 -3.9417 -3.9417 -2.4984 -2.4984 4.0850 4.0850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9857 0.9857 0.0641 0.0641 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1442-0.3100 ( 2202 PWs) bands (ev): -15.9396 -15.9396 -15.9396 -15.9396 -4.6005 -4.6005 -4.6003 -4.6003 -4.3495 -4.3495 -4.3494 -4.3494 -3.3658 -3.3658 -3.3658 -3.3658 5.0742 5.0743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1442-0.1172 ( 2201 PWs) bands (ev): -16.1662 -16.1662 -15.6631 -15.6631 -5.0844 -5.0844 -4.5255 -4.5255 -4.3465 -4.3465 -4.1316 -4.1316 -3.6598 -3.6598 -3.0163 -3.0163 4.6902 4.6902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1442 0.0756 ( 2206 PWs) bands (ev): -16.3129 -16.3129 -15.3939 -15.3939 -5.5336 -5.5336 -4.6283 -4.6283 -4.2925 -4.2925 -4.0983 -4.0983 -3.9244 -3.9244 -2.6266 -2.6266 4.6824 4.6824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9950 0.9950 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1442 0.2684 ( 2207 PWs) bands (ev): -16.3828 -16.3828 -15.1923 -15.1923 -5.7657 -5.7657 -4.7273 -4.7273 -4.5448 -4.5448 -4.2569 -4.2569 -3.7886 -3.7886 -2.4176 -2.4176 5.0159 5.0159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9357 0.9357 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1442 0.4612 ( 2213 PWs) bands (ev): -16.4039 -16.4039 -15.0906 -15.0906 -5.7779 -5.7779 -5.0521 -5.0521 -4.6096 -4.6096 -4.2227 -4.2227 -3.7264 -3.7264 -2.3812 -2.3812 5.6003 5.6003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5401 0.5401 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2742-0.1706 ( 2197 PWs) bands (ev): -15.9285 -15.9285 -15.9116 -15.9116 -4.7172 -4.7172 -4.7004 -4.7004 -4.4031 -4.4031 -4.2462 -4.2462 -3.3701 -3.3701 -3.3608 -3.3608 5.0071 5.0073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8690 0.8690 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2742 0.0222 ( 2193 PWs) bands (ev): -16.1190 -16.1190 -15.6216 -15.6216 -5.2466 -5.2466 -4.6168 -4.6168 -4.3883 -4.3883 -4.1445 -4.1445 -3.7623 -3.7623 -2.9615 -2.9615 4.9112 4.9112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2742 0.2150 ( 2205 PWs) bands (ev): -16.2479 -16.2479 -15.3649 -15.3649 -5.6368 -5.6368 -4.5508 -4.5508 -4.4991 -4.4991 -4.2515 -4.2515 -3.9321 -3.9321 -2.6136 -2.6136 5.1810 5.1810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9073 0.9073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2742 0.4078 ( 2212 PWs) bands (ev): -16.3355 -16.3355 -15.1842 -15.1842 -5.7814 -5.7814 -4.7911 -4.7911 -4.5359 -4.5359 -4.3987 -4.3987 -3.7895 -3.7895 -2.4471 -2.4471 5.7342 5.7342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2742 0.6007 ( 2204 PWs) bands (ev): -16.4051 -16.4051 -15.0923 -15.0923 -5.7845 -5.7845 -5.0384 -5.0384 -4.6457 -4.6457 -4.2121 -4.2121 -3.7107 -3.7107 -2.3767 -2.3767 5.6565 5.6565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3498 0.3498 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2742-0.9419 ( 2209 PWs) bands (ev): -16.4538 -16.4538 -15.0972 -15.0972 -5.8442 -5.8442 -4.8821 -4.8821 -4.6955 -4.6955 -4.0815 -4.0815 -3.6947 -3.6947 -2.3214 -2.3214 5.0471 5.0471 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 0.2742-0.7491 ( 2204 PWs) bands (ev): -16.4503 -16.4503 -15.2117 -15.2117 -5.7858 -5.7858 -4.8408 -4.8408 -4.3286 -4.3286 -4.0266 -4.0266 -3.7545 -3.7545 -2.3795 -2.3795 4.6702 4.6702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2742-0.5563 ( 2198 PWs) bands (ev): -16.3610 -16.3610 -15.4238 -15.4238 -5.4871 -5.4871 -4.7906 -4.7906 -4.0854 -4.0854 -3.9057 -3.9057 -3.8404 -3.8404 -2.6615 -2.6615 4.6010 4.6010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2742-0.3634 ( 2200 PWs) bands (ev): -16.1747 -16.1747 -15.6831 -15.6831 -5.0426 -5.0426 -4.6384 -4.6384 -4.2512 -4.2512 -4.0745 -4.0745 -3.6037 -3.6037 -3.0424 -3.0424 4.8817 4.8817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9056 0.9056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4043-0.0312 ( 2198 PWs) bands (ev): -15.8860 -15.8860 -15.8586 -15.8586 -4.9860 -4.9860 -4.9423 -4.9423 -4.3947 -4.3947 -4.1439 -4.1439 -3.3624 -3.3624 -3.3491 -3.3491 5.3665 5.3665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0036 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4043 0.1616 ( 2203 PWs) bands (ev): -16.0591 -16.0591 -15.5830 -15.5830 -5.4501 -5.4501 -4.8873 -4.8873 -4.3311 -4.3311 -4.0886 -4.0886 -3.8095 -3.8095 -2.9254 -2.9254 5.5502 5.5502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4043 0.3544 ( 2207 PWs) bands (ev): -16.2047 -16.2047 -15.3540 -15.3540 -5.7184 -5.7184 -4.6847 -4.6847 -4.4931 -4.4931 -4.3105 -4.3105 -3.8889 -3.8889 -2.6129 -2.6129 6.0544 6.0544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4043 0.5473 ( 2215 PWs) bands (ev): -16.3391 -16.3391 -15.1900 -15.1900 -5.7832 -5.7832 -4.7747 -4.7747 -4.6260 -4.6260 -4.3635 -4.3635 -3.7463 -3.7463 -2.4386 -2.4386 5.8480 5.8481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4043 0.7401 ( 2208 PWs) bands (ev): -16.4563 -16.4563 -15.1013 -15.1013 -5.8610 -5.8610 -4.8902 -4.8902 -4.7276 -4.7276 -4.0573 -4.0573 -3.6642 -3.6642 -2.3113 -2.3113 5.2267 5.2267 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 0.4043-0.8025 ( 2205 PWs) bands (ev): -16.5220 -16.5220 -15.1105 -15.1105 -5.9477 -5.9477 -4.9890 -4.9890 -4.4096 -4.4096 -3.8910 -3.8910 -3.6520 -3.6520 -2.2400 -2.2400 4.8355 4.8355 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 0.4043-0.6097 ( 2204 PWs) bands (ev): -16.4981 -16.4981 -15.2310 -15.2310 -5.8268 -5.8268 -5.0056 -5.0056 -4.0185 -4.0185 -3.8702 -3.8702 -3.7161 -3.7161 -2.3616 -2.3616 4.7062 4.7062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4043-0.4169 ( 2208 PWs) bands (ev): -16.3666 -16.3666 -15.4361 -15.4361 -5.4876 -5.4876 -4.8930 -4.8930 -4.0319 -4.0319 -3.8496 -3.8496 -3.7715 -3.7715 -2.6740 -2.6740 4.8856 4.8856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4043-0.2240 ( 2198 PWs) bands (ev): -16.1401 -16.1401 -15.6703 -15.6703 -5.1294 -5.1294 -4.6688 -4.6688 -4.3865 -4.3865 -3.9996 -3.9996 -3.6938 -3.6938 -2.9944 -2.9944 5.3534 5.5627 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 0.5344 0.1082 ( 2202 PWs) bands (ev): -15.8382 -15.8382 -15.8087 -15.8087 -5.2467 -5.2467 -5.1784 -5.1784 -4.3475 -4.3475 -4.0833 -4.0833 -3.3429 -3.3429 -3.3334 -3.3334 6.1060 6.1063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5344 0.3010 ( 2205 PWs) bands (ev): -16.0220 -16.0220 -15.5705 -15.5705 -5.5608 -5.5608 -5.0065 -5.0065 -4.3785 -4.3785 -4.0027 -4.0027 -3.8228 -3.8228 -2.9101 -2.9101 6.5168 6.5169 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 0.5344 0.4938 ( 2205 PWs) bands (ev): -16.2112 -16.2112 -15.3663 -15.3663 -5.6951 -5.6951 -4.6217 -4.6217 -4.6037 -4.6037 -4.3106 -4.3106 -3.8291 -3.8291 -2.6090 -2.6090 6.0862 6.0862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5344 0.6867 ( 2207 PWs) bands (ev): -16.3911 -16.3911 -15.2068 -15.2068 -5.7834 -5.7834 -4.8541 -4.8541 -4.5503 -4.5503 -4.1739 -4.1739 -3.6997 -3.6997 -2.4000 -2.4000 5.4681 5.4681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0315 0.0315 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5344 0.8795 ( 2204 PWs) bands (ev): -16.5244 -16.5244 -15.1147 -15.1147 -5.9643 -5.9643 -5.0512 -5.0512 -4.3699 -4.3699 -3.8723 -3.8723 -3.6265 -3.6265 -2.2308 -2.2308 5.0897 5.0897 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 0.5344-0.6631 ( 2205 PWs) bands (ev): -16.5689 -16.5689 -15.1226 -15.1226 -6.0246 -6.0246 -5.1362 -5.1362 -4.0367 -4.0367 -3.8156 -3.8156 -3.6219 -3.6219 -2.1852 -2.1852 4.9323 4.9323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5344-0.4703 ( 2205 PWs) bands (ev): -16.5011 -16.5011 -15.2371 -15.2371 -5.8403 -5.8403 -5.0767 -5.0767 -3.9441 -3.9441 -3.8632 -3.8632 -3.6869 -3.6869 -2.3585 -2.3585 5.0140 5.0140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5344-0.2774 ( 2207 PWs) bands (ev): -16.3269 -16.3269 -15.4238 -15.4238 -5.5187 -5.5187 -4.8830 -4.8830 -4.1618 -4.1618 -3.9648 -3.9648 -3.8039 -3.8039 -2.6372 -2.6372 5.3276 5.3276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0132 0.0132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5344-0.0846 ( 2202 PWs) bands (ev): -16.0810 -16.0810 -15.6325 -15.6325 -5.3171 -5.3171 -4.6635 -4.6635 -4.6063 -4.6063 -3.9495 -3.9495 -3.7932 -3.7932 -2.9408 -2.9408 5.8607 6.0376 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 =-0.5000-0.3762-0.8677 ( 2196 PWs) bands (ev): -15.8172 -15.8172 -15.7885 -15.7885 -5.3525 -5.3525 -5.2743 -5.2743 -4.3187 -4.3187 -4.0676 -4.0676 -3.3294 -3.3294 -3.3291 -3.3291 6.8715 6.8715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3762-0.6749 ( 2207 PWs) bands (ev): -16.0314 -16.0314 -15.5912 -15.5912 -5.5033 -5.5033 -4.9154 -4.9154 -4.4895 -4.4895 -3.9493 -3.9493 -3.8255 -3.8255 -2.9137 -2.9137 6.3272 6.8204 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 =-0.5000-0.3762-0.4821 ( 2201 PWs) bands (ev): -16.2628 -16.2628 -15.3948 -15.3948 -5.5969 -5.5969 -4.7666 -4.7666 -4.3993 -4.3993 -4.2035 -4.2035 -3.7969 -3.7969 -2.6105 -2.6105 5.6843 5.6844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2226 0.2226 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3762-0.2892 ( 2209 PWs) bands (ev): -16.4579 -16.4579 -15.2265 -15.2265 -5.8144 -5.8144 -5.0158 -5.0158 -4.2315 -4.2315 -3.9516 -3.9516 -3.6787 -3.6787 -2.3671 -2.3671 5.2805 5.2805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6916 0.6916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3762-0.0964 ( 2210 PWs) bands (ev): -16.5698 -16.5698 -15.1244 -15.1244 -6.0313 -6.0313 -5.1617 -5.1617 -4.0056 -4.0056 -3.8202 -3.8202 -3.6121 -3.6121 -2.1817 -2.1817 5.0919 5.0919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -4.2205 ev ! total energy = -39.97070440 Ry Harris-Foulkes estimate = -39.97070440 Ry estimated scf accuracy < 8.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -20.19156988 Ry hartree contribution = 12.50889378 Ry xc contribution = -10.13714025 Ry ewald contribution = -22.15066248 Ry smearing contrib. (-TS) = -0.00022558 Ry convergence has been achieved in 5 iterations Writing output data file N2.save init_run : 1.73s CPU 1.85s WALL ( 1 calls) electrons : 33.36s CPU 34.34s WALL ( 1 calls) Called by init_run: wfcinit : 1.68s CPU 1.73s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 28.74s CPU 29.57s WALL ( 6 calls) sum_band : 4.54s CPU 4.67s WALL ( 6 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 6 calls) v_h : 0.00s CPU 0.00s WALL ( 6 calls) v_xc : 0.02s CPU 0.02s WALL ( 6 calls) newd : 0.02s CPU 0.02s WALL ( 6 calls) mix_rho : 0.02s CPU 0.01s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.05s WALL ( 2834 calls) cegterg : 28.20s CPU 28.84s WALL ( 1308 calls) Called by sum_band: sum_band:bec : 0.14s CPU 0.17s WALL ( 1308 calls) addusdens : 0.02s CPU 0.02s WALL ( 6 calls) Called by *egterg: h_psi : 20.91s CPU 21.30s WALL ( 5303 calls) s_psi : 0.16s CPU 0.16s WALL ( 5303 calls) g_psi : 0.03s CPU 0.03s WALL ( 3777 calls) cdiaghg : 7.12s CPU 7.37s WALL ( 4867 calls) cegterg:over : 0.46s CPU 0.45s WALL ( 3777 calls) cegterg:upda : 0.43s CPU 0.38s WALL ( 3777 calls) cegterg:last : 0.13s CPU 0.18s WALL ( 1308 calls) cdiaghg:chol : 0.46s CPU 0.45s WALL ( 4867 calls) cdiaghg:inve : 0.10s CPU 0.11s WALL ( 4867 calls) cdiaghg:para : 0.58s CPU 0.58s WALL ( 9734 calls) Called by h_psi: h_psi:vloc : 20.36s CPU 20.76s WALL ( 5303 calls) h_psi:vnl : 0.54s CPU 0.51s WALL ( 5303 calls) add_vuspsi : 0.20s CPU 0.19s WALL ( 5303 calls) General routines calbec : 0.44s CPU 0.42s WALL ( 6611 calls) fft : 0.08s CPU 0.06s WALL ( 180 calls) ffts : 0.00s CPU 0.01s WALL ( 48 calls) fftw : 22.74s CPU 23.26s WALL ( 283908 calls) interpolate : 0.03s CPU 0.02s WALL ( 48 calls) Parallel routines fft_scatter : 8.54s CPU 8.82s WALL ( 284136 calls) PWSCF : 38.15s CPU 42.37s WALL This run was terminated on: 20:55:27 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=