Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9: 5:16 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Atomic positions and unit cell read from directory: ./P.save/ 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 57 46 13 2235 1632 243 Max 58 47 14 2240 1649 245 Sum 4149 3365 949 161079 118169 17519 bravais-lattice index = 14 lattice parameter (alat) = 17.3855 a.u. unit-cell volume = 4226.7239 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 35.0000 Ry charge density cutoff = 172.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 17.385479 celldm(2)= 1.000000 celldm(3)= 0.804348 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.804348 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.243243 ) PseudoPot. # 1 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential P 5.00 30.97380 P( 1.00) 4 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,1,0] -C2 -2 180 deg rotation - cart. axis [1,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,1,0] E Cartesian axes number of k points= 197 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050761 k( 2) = ( 0.0000000 0.0277778 -0.0000000), wk = 0.0050761 k( 3) = ( 0.0000000 0.0555556 -0.0000000), wk = 0.0050761 k( 4) = ( 0.0000000 0.0833333 -0.0000000), wk = 0.0050761 k( 5) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0050761 k( 6) = ( 0.0000000 0.1388889 -0.0000000), wk = 0.0050761 k( 7) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0050761 k( 8) = ( 0.0000000 0.1944444 -0.0000000), wk = 0.0050761 k( 9) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0050761 k( 10) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0050761 k( 11) = ( 0.0000000 0.2777778 -0.0000000), wk = 0.0050761 k( 12) = ( 0.0000000 0.3055556 -0.0000000), wk = 0.0050761 k( 13) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0050761 k( 14) = ( 0.0000000 0.3611111 -0.0000000), wk = 0.0050761 k( 15) = ( 0.0000000 0.3888889 -0.0000000), wk = 0.0050761 k( 16) = ( 0.0000000 0.4166667 -0.0000000), wk = 0.0050761 k( 17) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0050761 k( 18) = ( 0.0000000 0.4722222 -0.0000000), wk = 0.0050761 k( 19) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0050761 k( 20) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0050761 k( 21) = ( 0.0277778 0.5000000 -0.0000000), wk = 0.0050761 k( 22) = ( 0.0555556 0.5000000 -0.0000000), wk = 0.0050761 k( 23) = ( 0.0833333 0.5000000 -0.0000000), wk = 0.0050761 k( 24) = ( 0.1111111 0.5000000 -0.0000000), wk = 0.0050761 k( 25) = ( 0.1388889 0.5000000 -0.0000000), wk = 0.0050761 k( 26) = ( 0.1666667 0.5000000 -0.0000000), wk = 0.0050761 k( 27) = ( 0.1944444 0.5000000 -0.0000000), wk = 0.0050761 k( 28) = ( 0.2222222 0.5000000 -0.0000000), wk = 0.0050761 k( 29) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0050761 k( 30) = ( 0.2777778 0.5000000 -0.0000000), wk = 0.0050761 k( 31) = ( 0.3055556 0.5000000 -0.0000000), wk = 0.0050761 k( 32) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0050761 k( 33) = ( 0.3611111 0.5000000 -0.0000000), wk = 0.0050761 k( 34) = ( 0.3888889 0.5000000 -0.0000000), wk = 0.0050761 k( 35) = ( 0.4166667 0.5000000 -0.0000000), wk = 0.0050761 k( 36) = ( 0.4444444 0.5000000 -0.0000000), wk = 0.0050761 k( 37) = ( 0.4722222 0.5000000 -0.0000000), wk = 0.0050761 k( 38) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0050761 k( 39) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0050761 k( 40) = ( 0.4800000 0.4800000 -0.0000000), wk = 0.0050761 k( 41) = ( 0.4600000 0.4600000 -0.0000000), wk = 0.0050761 k( 42) = ( 0.4400000 0.4400000 -0.0000000), wk = 0.0050761 k( 43) = ( 0.4200000 0.4200000 -0.0000000), wk = 0.0050761 k( 44) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0050761 k( 45) = ( 0.3800000 0.3800000 -0.0000000), wk = 0.0050761 k( 46) = ( 0.3600000 0.3600000 -0.0000000), wk = 0.0050761 k( 47) = ( 0.3400000 0.3400000 -0.0000000), wk = 0.0050761 k( 48) = ( 0.3200000 0.3200000 -0.0000000), wk = 0.0050761 k( 49) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0050761 k( 50) = ( 0.2800000 0.2800000 -0.0000000), wk = 0.0050761 k( 51) = ( 0.2600000 0.2600000 -0.0000000), wk = 0.0050761 k( 52) = ( 0.2400000 0.2400000 -0.0000000), wk = 0.0050761 k( 53) = ( 0.2200000 0.2200000 -0.0000000), wk = 0.0050761 k( 54) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0050761 k( 55) = ( 0.1800000 0.1800000 -0.0000000), wk = 0.0050761 k( 56) = ( 0.1600000 0.1600000 -0.0000000), wk = 0.0050761 k( 57) = ( 0.1400000 0.1400000 -0.0000000), wk = 0.0050761 k( 58) = ( 0.1200000 0.1200000 -0.0000000), wk = 0.0050761 k( 59) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0050761 k( 60) = ( 0.0800000 0.0800000 -0.0000000), wk = 0.0050761 k( 61) = ( 0.0600000 0.0600000 -0.0000000), wk = 0.0050761 k( 62) = ( 0.0400000 0.0400000 -0.0000000), wk = 0.0050761 k( 63) = ( 0.0200000 0.0200000 -0.0000000), wk = 0.0050761 k( 64) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050761 k( 65) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050761 k( 66) = ( 0.0000000 0.0000000 0.0282555), wk = 0.0050761 k( 67) = ( 0.0000000 0.0000000 0.0565111), wk = 0.0050761 k( 68) = ( 0.0000000 0.0000000 0.0847666), wk = 0.0050761 k( 69) = ( 0.0000000 0.0000000 0.1130221), wk = 0.0050761 k( 70) = ( 0.0000000 0.0000000 0.1412776), wk = 0.0050761 k( 71) = ( 0.0000000 0.0000000 0.1695332), wk = 0.0050761 k( 72) = ( 0.0000000 0.0000000 0.1977887), wk = 0.0050761 k( 73) = ( 0.0000000 0.0000000 0.2260442), wk = 0.0050761 k( 74) = ( 0.0000000 0.0000000 0.2542997), wk = 0.0050761 k( 75) = ( 0.0000000 0.0000000 0.2825553), wk = 0.0050761 k( 76) = ( 0.0000000 0.0000000 0.3108108), wk = 0.0050761 k( 77) = ( 0.0000000 0.0000000 0.3390663), wk = 0.0050761 k( 78) = ( 0.0000000 0.0000000 0.3673219), wk = 0.0050761 k( 79) = ( 0.0000000 0.0000000 0.3955774), wk = 0.0050761 k( 80) = ( 0.0000000 0.0000000 0.4238329), wk = 0.0050761 k( 81) = ( 0.0000000 0.0000000 0.4520884), wk = 0.0050761 k( 82) = ( 0.0000000 0.0000000 0.4803440), wk = 0.0050761 k( 83) = ( 0.0000000 0.0000000 0.5085995), wk = 0.0050761 k( 84) = ( 0.0000000 0.0000000 0.5368550), wk = 0.0050761 k( 85) = ( 0.0000000 0.0000000 0.5651106), wk = 0.0050761 k( 86) = ( 0.0000000 0.0000000 0.5933661), wk = 0.0050761 k( 87) = ( 0.0000000 0.0000000 0.6216216), wk = 0.0050761 k( 88) = ( 0.0000000 0.0000000 0.6216216), wk = 0.0050761 k( 89) = ( 0.0000000 0.0277778 0.6216216), wk = 0.0050761 k( 90) = ( 0.0000000 0.0555556 0.6216216), wk = 0.0050761 k( 91) = ( 0.0000000 0.0833333 0.6216216), wk = 0.0050761 k( 92) = ( 0.0000000 0.1111111 0.6216216), wk = 0.0050761 k( 93) = ( 0.0000000 0.1388889 0.6216216), wk = 0.0050761 k( 94) = ( 0.0000000 0.1666667 0.6216216), wk = 0.0050761 k( 95) = ( 0.0000000 0.1944444 0.6216216), wk = 0.0050761 k( 96) = ( 0.0000000 0.2222222 0.6216216), wk = 0.0050761 k( 97) = ( 0.0000000 0.2500000 0.6216216), wk = 0.0050761 k( 98) = ( 0.0000000 0.2777778 0.6216216), wk = 0.0050761 k( 99) = ( 0.0000000 0.3055556 0.6216216), wk = 0.0050761 k( 100) = ( 0.0000000 0.3333333 0.6216216), wk = 0.0050761 k( 101) = ( 0.0000000 0.3611111 0.6216216), wk = 0.0050761 k( 102) = ( 0.0000000 0.3888889 0.6216216), wk = 0.0050761 k( 103) = ( 0.0000000 0.4166667 0.6216216), wk = 0.0050761 k( 104) = ( 0.0000000 0.4444444 0.6216216), wk = 0.0050761 k( 105) = ( 0.0000000 0.4722222 0.6216216), wk = 0.0050761 k( 106) = ( 0.0000000 0.5000000 0.6216216), wk = 0.0050761 k( 107) = ( 0.0000000 0.5000000 0.6216216), wk = 0.0050761 k( 108) = ( 0.0277778 0.5000000 0.6216216), wk = 0.0050761 k( 109) = ( 0.0555556 0.5000000 0.6216216), wk = 0.0050761 k( 110) = ( 0.0833333 0.5000000 0.6216216), wk = 0.0050761 k( 111) = ( 0.1111111 0.5000000 0.6216216), wk = 0.0050761 k( 112) = ( 0.1388889 0.5000000 0.6216216), wk = 0.0050761 k( 113) = ( 0.1666667 0.5000000 0.6216216), wk = 0.0050761 k( 114) = ( 0.1944444 0.5000000 0.6216216), wk = 0.0050761 k( 115) = ( 0.2222222 0.5000000 0.6216216), wk = 0.0050761 k( 116) = ( 0.2500000 0.5000000 0.6216216), wk = 0.0050761 k( 117) = ( 0.2777778 0.5000000 0.6216216), wk = 0.0050761 k( 118) = ( 0.3055556 0.5000000 0.6216216), wk = 0.0050761 k( 119) = ( 0.3333333 0.5000000 0.6216216), wk = 0.0050761 k( 120) = ( 0.3611111 0.5000000 0.6216216), wk = 0.0050761 k( 121) = ( 0.3888889 0.5000000 0.6216216), wk = 0.0050761 k( 122) = ( 0.4166667 0.5000000 0.6216216), wk = 0.0050761 k( 123) = ( 0.4444444 0.5000000 0.6216216), wk = 0.0050761 k( 124) = ( 0.4722222 0.5000000 0.6216216), wk = 0.0050761 k( 125) = ( 0.5000000 0.5000000 0.6216216), wk = 0.0050761 k( 126) = ( 0.5000000 0.5000000 0.6216216), wk = 0.0050761 k( 127) = ( 0.4800000 0.4800000 0.6216216), wk = 0.0050761 k( 128) = ( 0.4600000 0.4600000 0.6216216), wk = 0.0050761 k( 129) = ( 0.4400000 0.4400000 0.6216216), wk = 0.0050761 k( 130) = ( 0.4200000 0.4200000 0.6216216), wk = 0.0050761 k( 131) = ( 0.4000000 0.4000000 0.6216216), wk = 0.0050761 k( 132) = ( 0.3800000 0.3800000 0.6216216), wk = 0.0050761 k( 133) = ( 0.3600000 0.3600000 0.6216216), wk = 0.0050761 k( 134) = ( 0.3400000 0.3400000 0.6216216), wk = 0.0050761 k( 135) = ( 0.3200000 0.3200000 0.6216216), wk = 0.0050761 k( 136) = ( 0.3000000 0.3000000 0.6216216), wk = 0.0050761 k( 137) = ( 0.2800000 0.2800000 0.6216216), wk = 0.0050761 k( 138) = ( 0.2600000 0.2600000 0.6216216), wk = 0.0050761 k( 139) = ( 0.2400000 0.2400000 0.6216216), wk = 0.0050761 k( 140) = ( 0.2200000 0.2200000 0.6216216), wk = 0.0050761 k( 141) = ( 0.2000000 0.2000000 0.6216216), wk = 0.0050761 k( 142) = ( 0.1800000 0.1800000 0.6216216), wk = 0.0050761 k( 143) = ( 0.1600000 0.1600000 0.6216216), wk = 0.0050761 k( 144) = ( 0.1400000 0.1400000 0.6216216), wk = 0.0050761 k( 145) = ( 0.1200000 0.1200000 0.6216216), wk = 0.0050761 k( 146) = ( 0.1000000 0.1000000 0.6216216), wk = 0.0050761 k( 147) = ( 0.0800000 0.0800000 0.6216216), wk = 0.0050761 k( 148) = ( 0.0600000 0.0600000 0.6216216), wk = 0.0050761 k( 149) = ( 0.0400000 0.0400000 0.6216216), wk = 0.0050761 k( 150) = ( 0.0200000 0.0200000 0.6216216), wk = 0.0050761 k( 151) = ( 0.0000000 0.0000000 0.6216216), wk = 0.0050761 k( 152) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0050761 k( 153) = ( 0.0000000 0.5000000 0.0282555), wk = 0.0050761 k( 154) = ( 0.0000000 0.5000000 0.0565111), wk = 0.0050761 k( 155) = ( 0.0000000 0.5000000 0.0847666), wk = 0.0050761 k( 156) = ( 0.0000000 0.5000000 0.1130221), wk = 0.0050761 k( 157) = ( 0.0000000 0.5000000 0.1412776), wk = 0.0050761 k( 158) = ( 0.0000000 0.5000000 0.1695332), wk = 0.0050761 k( 159) = ( 0.0000000 0.5000000 0.1977887), wk = 0.0050761 k( 160) = ( 0.0000000 0.5000000 0.2260442), wk = 0.0050761 k( 161) = ( 0.0000000 0.5000000 0.2542997), wk = 0.0050761 k( 162) = ( 0.0000000 0.5000000 0.2825553), wk = 0.0050761 k( 163) = ( 0.0000000 0.5000000 0.3108108), wk = 0.0050761 k( 164) = ( 0.0000000 0.5000000 0.3390663), wk = 0.0050761 k( 165) = ( 0.0000000 0.5000000 0.3673219), wk = 0.0050761 k( 166) = ( 0.0000000 0.5000000 0.3955774), wk = 0.0050761 k( 167) = ( 0.0000000 0.5000000 0.4238329), wk = 0.0050761 k( 168) = ( 0.0000000 0.5000000 0.4520884), wk = 0.0050761 k( 169) = ( 0.0000000 0.5000000 0.4803440), wk = 0.0050761 k( 170) = ( 0.0000000 0.5000000 0.5085995), wk = 0.0050761 k( 171) = ( 0.0000000 0.5000000 0.5368550), wk = 0.0050761 k( 172) = ( 0.0000000 0.5000000 0.5651106), wk = 0.0050761 k( 173) = ( 0.0000000 0.5000000 0.5933661), wk = 0.0050761 k( 174) = ( 0.0000000 0.5000000 0.6216216), wk = 0.0050761 k( 175) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0050761 k( 176) = ( 0.5000000 0.5000000 0.0282555), wk = 0.0050761 k( 177) = ( 0.5000000 0.5000000 0.0565111), wk = 0.0050761 k( 178) = ( 0.5000000 0.5000000 0.0847666), wk = 0.0050761 k( 179) = ( 0.5000000 0.5000000 0.1130221), wk = 0.0050761 k( 180) = ( 0.5000000 0.5000000 0.1412776), wk = 0.0050761 k( 181) = ( 0.5000000 0.5000000 0.1695332), wk = 0.0050761 k( 182) = ( 0.5000000 0.5000000 0.1977887), wk = 0.0050761 k( 183) = ( 0.5000000 0.5000000 0.2260442), wk = 0.0050761 k( 184) = ( 0.5000000 0.5000000 0.2542997), wk = 0.0050761 k( 185) = ( 0.5000000 0.5000000 0.2825553), wk = 0.0050761 k( 186) = ( 0.5000000 0.5000000 0.3108108), wk = 0.0050761 k( 187) = ( 0.5000000 0.5000000 0.3390663), wk = 0.0050761 k( 188) = ( 0.5000000 0.5000000 0.3673219), wk = 0.0050761 k( 189) = ( 0.5000000 0.5000000 0.3955774), wk = 0.0050761 k( 190) = ( 0.5000000 0.5000000 0.4238329), wk = 0.0050761 k( 191) = ( 0.5000000 0.5000000 0.4520884), wk = 0.0050761 k( 192) = ( 0.5000000 0.5000000 0.4803440), wk = 0.0050761 k( 193) = ( 0.5000000 0.5000000 0.5085995), wk = 0.0050761 k( 194) = ( 0.5000000 0.5000000 0.5368550), wk = 0.0050761 k( 195) = ( 0.5000000 0.5000000 0.5651106), wk = 0.0050761 k( 196) = ( 0.5000000 0.5000000 0.5933661), wk = 0.0050761 k( 197) = ( 0.5000000 0.5000000 0.6216216), wk = 0.0050761 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050761 k( 2) = ( 0.0000000 0.0277778 -0.0000000), wk = 0.0050761 k( 3) = ( 0.0000000 0.0555556 -0.0000000), wk = 0.0050761 k( 4) = ( 0.0000000 0.0833333 -0.0000000), wk = 0.0050761 k( 5) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0050761 k( 6) = ( 0.0000000 0.1388889 -0.0000000), wk = 0.0050761 k( 7) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0050761 k( 8) = ( 0.0000000 0.1944444 0.0000000), wk = 0.0050761 k( 9) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0050761 k( 10) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0050761 k( 11) = ( 0.0000000 0.2777778 -0.0000000), wk = 0.0050761 k( 12) = ( 0.0000000 0.3055556 -0.0000000), wk = 0.0050761 k( 13) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0050761 k( 14) = ( 0.0000000 0.3611111 0.0000000), wk = 0.0050761 k( 15) = ( 0.0000000 0.3888889 -0.0000000), wk = 0.0050761 k( 16) = ( 0.0000000 0.4166667 -0.0000000), wk = 0.0050761 k( 17) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0050761 k( 18) = ( 0.0000000 0.4722222 -0.0000000), wk = 0.0050761 k( 19) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0050761 k( 20) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0050761 k( 21) = ( 0.0277778 0.5000000 -0.0000000), wk = 0.0050761 k( 22) = ( 0.0555556 0.5000000 -0.0000000), wk = 0.0050761 k( 23) = ( 0.0833333 0.5000000 -0.0000000), wk = 0.0050761 k( 24) = ( 0.1111111 0.5000000 0.0000000), wk = 0.0050761 k( 25) = ( 0.1388889 0.5000000 -0.0000000), wk = 0.0050761 k( 26) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0050761 k( 27) = ( 0.1944444 0.5000000 0.0000000), wk = 0.0050761 k( 28) = ( 0.2222222 0.5000000 -0.0000000), wk = 0.0050761 k( 29) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0050761 k( 30) = ( 0.2777778 0.5000000 -0.0000000), wk = 0.0050761 k( 31) = ( 0.3055556 0.5000000 -0.0000000), wk = 0.0050761 k( 32) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0050761 k( 33) = ( 0.3611111 0.5000000 0.0000000), wk = 0.0050761 k( 34) = ( 0.3888889 0.5000000 -0.0000000), wk = 0.0050761 k( 35) = ( 0.4166667 0.5000000 -0.0000000), wk = 0.0050761 k( 36) = ( 0.4444444 0.5000000 -0.0000000), wk = 0.0050761 k( 37) = ( 0.4722222 0.5000000 0.0000000), wk = 0.0050761 k( 38) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0050761 k( 39) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0050761 k( 40) = ( 0.4800000 0.4800000 -0.0000000), wk = 0.0050761 k( 41) = ( 0.4600000 0.4600000 0.0000000), wk = 0.0050761 k( 42) = ( 0.4400000 0.4400000 0.0000000), wk = 0.0050761 k( 43) = ( 0.4200000 0.4200000 0.0000000), wk = 0.0050761 k( 44) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0050761 k( 45) = ( 0.3800000 0.3800000 -0.0000000), wk = 0.0050761 k( 46) = ( 0.3600000 0.3600000 -0.0000000), wk = 0.0050761 k( 47) = ( 0.3400000 0.3400000 -0.0000000), wk = 0.0050761 k( 48) = ( 0.3200000 0.3200000 -0.0000000), wk = 0.0050761 k( 49) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0050761 k( 50) = ( 0.2800000 0.2800000 -0.0000000), wk = 0.0050761 k( 51) = ( 0.2600000 0.2600000 -0.0000000), wk = 0.0050761 k( 52) = ( 0.2400000 0.2400000 -0.0000000), wk = 0.0050761 k( 53) = ( 0.2200000 0.2200000 0.0000000), wk = 0.0050761 k( 54) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0050761 k( 55) = ( 0.1800000 0.1800000 -0.0000000), wk = 0.0050761 k( 56) = ( 0.1600000 0.1600000 -0.0000000), wk = 0.0050761 k( 57) = ( 0.1400000 0.1400000 -0.0000000), wk = 0.0050761 k( 58) = ( 0.1200000 0.1200000 -0.0000000), wk = 0.0050761 k( 59) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0050761 k( 60) = ( 0.0800000 0.0800000 -0.0000000), wk = 0.0050761 k( 61) = ( 0.0600000 0.0600000 -0.0000000), wk = 0.0050761 k( 62) = ( 0.0400000 0.0400000 -0.0000000), wk = 0.0050761 k( 63) = ( 0.0200000 0.0200000 -0.0000000), wk = 0.0050761 k( 64) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050761 k( 65) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050761 k( 66) = ( 0.0000000 0.0000000 0.0227273), wk = 0.0050761 k( 67) = ( 0.0000000 0.0000000 0.0454546), wk = 0.0050761 k( 68) = ( 0.0000000 0.0000000 0.0681818), wk = 0.0050761 k( 69) = ( 0.0000000 0.0000000 0.0909091), wk = 0.0050761 k( 70) = ( 0.0000000 0.0000000 0.1136364), wk = 0.0050761 k( 71) = ( 0.0000000 0.0000000 0.1363636), wk = 0.0050761 k( 72) = ( 0.0000000 0.0000000 0.1590909), wk = 0.0050761 k( 73) = ( 0.0000000 0.0000000 0.1818182), wk = 0.0050761 k( 74) = ( 0.0000000 0.0000000 0.2045455), wk = 0.0050761 k( 75) = ( 0.0000000 0.0000000 0.2272727), wk = 0.0050761 k( 76) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0050761 k( 77) = ( 0.0000000 0.0000000 0.2727273), wk = 0.0050761 k( 78) = ( 0.0000000 0.0000000 0.2954546), wk = 0.0050761 k( 79) = ( 0.0000000 0.0000000 0.3181818), wk = 0.0050761 k( 80) = ( 0.0000000 0.0000000 0.3409091), wk = 0.0050761 k( 81) = ( 0.0000000 0.0000000 0.3636364), wk = 0.0050761 k( 82) = ( 0.0000000 0.0000000 0.3863636), wk = 0.0050761 k( 83) = ( 0.0000000 0.0000000 0.4090909), wk = 0.0050761 k( 84) = ( 0.0000000 0.0000000 0.4318182), wk = 0.0050761 k( 85) = ( 0.0000000 0.0000000 0.4545455), wk = 0.0050761 k( 86) = ( 0.0000000 0.0000000 0.4772727), wk = 0.0050761 k( 87) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0050761 k( 88) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0050761 k( 89) = ( 0.0000000 0.0277778 0.5000000), wk = 0.0050761 k( 90) = ( 0.0000000 0.0555556 0.5000000), wk = 0.0050761 k( 91) = ( 0.0000000 0.0833333 0.5000000), wk = 0.0050761 k( 92) = ( 0.0000000 0.1111111 0.5000000), wk = 0.0050761 k( 93) = ( 0.0000000 0.1388889 0.5000000), wk = 0.0050761 k( 94) = ( 0.0000000 0.1666667 0.5000000), wk = 0.0050761 k( 95) = ( 0.0000000 0.1944444 0.5000000), wk = 0.0050761 k( 96) = ( 0.0000000 0.2222222 0.5000000), wk = 0.0050761 k( 97) = ( 0.0000000 0.2500000 0.5000000), wk = 0.0050761 k( 98) = ( 0.0000000 0.2777778 0.5000000), wk = 0.0050761 k( 99) = ( 0.0000000 0.3055556 0.5000000), wk = 0.0050761 k( 100) = ( 0.0000000 0.3333333 0.5000000), wk = 0.0050761 k( 101) = ( 0.0000000 0.3611111 0.5000000), wk = 0.0050761 k( 102) = ( 0.0000000 0.3888889 0.5000000), wk = 0.0050761 k( 103) = ( 0.0000000 0.4166667 0.5000000), wk = 0.0050761 k( 104) = ( 0.0000000 0.4444444 0.5000000), wk = 0.0050761 k( 105) = ( 0.0000000 0.4722222 0.5000000), wk = 0.0050761 k( 106) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0050761 k( 107) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0050761 k( 108) = ( 0.0277778 0.5000000 0.5000000), wk = 0.0050761 k( 109) = ( 0.0555556 0.5000000 0.5000000), wk = 0.0050761 k( 110) = ( 0.0833333 0.5000000 0.5000000), wk = 0.0050761 k( 111) = ( 0.1111111 0.5000000 0.5000000), wk = 0.0050761 k( 112) = ( 0.1388889 0.5000000 0.5000000), wk = 0.0050761 k( 113) = ( 0.1666667 0.5000000 0.5000000), wk = 0.0050761 k( 114) = ( 0.1944444 0.5000000 0.5000000), wk = 0.0050761 k( 115) = ( 0.2222222 0.5000000 0.5000000), wk = 0.0050761 k( 116) = ( 0.2500000 0.5000000 0.5000000), wk = 0.0050761 k( 117) = ( 0.2777778 0.5000000 0.5000000), wk = 0.0050761 k( 118) = ( 0.3055556 0.5000000 0.5000000), wk = 0.0050761 k( 119) = ( 0.3333333 0.5000000 0.5000000), wk = 0.0050761 k( 120) = ( 0.3611111 0.5000000 0.5000000), wk = 0.0050761 k( 121) = ( 0.3888889 0.5000000 0.5000000), wk = 0.0050761 k( 122) = ( 0.4166667 0.5000000 0.5000000), wk = 0.0050761 k( 123) = ( 0.4444444 0.5000000 0.5000000), wk = 0.0050761 k( 124) = ( 0.4722222 0.5000000 0.5000000), wk = 0.0050761 k( 125) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0050761 k( 126) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0050761 k( 127) = ( 0.4800000 0.4800000 0.5000000), wk = 0.0050761 k( 128) = ( 0.4600000 0.4600000 0.5000000), wk = 0.0050761 k( 129) = ( 0.4400000 0.4400000 0.5000000), wk = 0.0050761 k( 130) = ( 0.4200000 0.4200000 0.5000000), wk = 0.0050761 k( 131) = ( 0.4000000 0.4000000 0.5000000), wk = 0.0050761 k( 132) = ( 0.3800000 0.3800000 0.5000000), wk = 0.0050761 k( 133) = ( 0.3600000 0.3600000 0.5000000), wk = 0.0050761 k( 134) = ( 0.3400000 0.3400000 0.5000000), wk = 0.0050761 k( 135) = ( 0.3200000 0.3200000 0.5000000), wk = 0.0050761 k( 136) = ( 0.3000000 0.3000000 0.5000000), wk = 0.0050761 k( 137) = ( 0.2800000 0.2800000 0.5000000), wk = 0.0050761 k( 138) = ( 0.2600000 0.2600000 0.5000000), wk = 0.0050761 k( 139) = ( 0.2400000 0.2400000 0.5000000), wk = 0.0050761 k( 140) = ( 0.2200000 0.2200000 0.5000000), wk = 0.0050761 k( 141) = ( 0.2000000 0.2000000 0.5000000), wk = 0.0050761 k( 142) = ( 0.1800000 0.1800000 0.5000000), wk = 0.0050761 k( 143) = ( 0.1600000 0.1600000 0.5000000), wk = 0.0050761 k( 144) = ( 0.1400000 0.1400000 0.5000000), wk = 0.0050761 k( 145) = ( 0.1200000 0.1200000 0.5000000), wk = 0.0050761 k( 146) = ( 0.1000000 0.1000000 0.5000000), wk = 0.0050761 k( 147) = ( 0.0800000 0.0800000 0.5000000), wk = 0.0050761 k( 148) = ( 0.0600000 0.0600000 0.5000000), wk = 0.0050761 k( 149) = ( 0.0400000 0.0400000 0.5000000), wk = 0.0050761 k( 150) = ( 0.0200000 0.0200000 0.5000000), wk = 0.0050761 k( 151) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0050761 k( 152) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0050761 k( 153) = ( 0.0000000 0.5000000 0.0227273), wk = 0.0050761 k( 154) = ( 0.0000000 0.5000000 0.0454546), wk = 0.0050761 k( 155) = ( 0.0000000 0.5000000 0.0681818), wk = 0.0050761 k( 156) = ( 0.0000000 0.5000000 0.0909091), wk = 0.0050761 k( 157) = ( 0.0000000 0.5000000 0.1136364), wk = 0.0050761 k( 158) = ( 0.0000000 0.5000000 0.1363636), wk = 0.0050761 k( 159) = ( 0.0000000 0.5000000 0.1590909), wk = 0.0050761 k( 160) = ( 0.0000000 0.5000000 0.1818182), wk = 0.0050761 k( 161) = ( 0.0000000 0.5000000 0.2045454), wk = 0.0050761 k( 162) = ( 0.0000000 0.5000000 0.2272727), wk = 0.0050761 k( 163) = ( 0.0000000 0.5000000 0.2500000), wk = 0.0050761 k( 164) = ( 0.0000000 0.5000000 0.2727273), wk = 0.0050761 k( 165) = ( 0.0000000 0.5000000 0.2954545), wk = 0.0050761 k( 166) = ( 0.0000000 0.5000000 0.3181818), wk = 0.0050761 k( 167) = ( 0.0000000 0.5000000 0.3409091), wk = 0.0050761 k( 168) = ( 0.0000000 0.5000000 0.3636364), wk = 0.0050761 k( 169) = ( 0.0000000 0.5000000 0.3863636), wk = 0.0050761 k( 170) = ( 0.0000000 0.5000000 0.4090909), wk = 0.0050761 k( 171) = ( 0.0000000 0.5000000 0.4318182), wk = 0.0050761 k( 172) = ( 0.0000000 0.5000000 0.4545455), wk = 0.0050761 k( 173) = ( 0.0000000 0.5000000 0.4772727), wk = 0.0050761 k( 174) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0050761 k( 175) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0050761 k( 176) = ( 0.5000000 0.5000000 0.0227273), wk = 0.0050761 k( 177) = ( 0.5000000 0.5000000 0.0454546), wk = 0.0050761 k( 178) = ( 0.5000000 0.5000000 0.0681818), wk = 0.0050761 k( 179) = ( 0.5000000 0.5000000 0.0909091), wk = 0.0050761 k( 180) = ( 0.5000000 0.5000000 0.1136364), wk = 0.0050761 k( 181) = ( 0.5000000 0.5000000 0.1363636), wk = 0.0050761 k( 182) = ( 0.5000000 0.5000000 0.1590909), wk = 0.0050761 k( 183) = ( 0.5000000 0.5000000 0.1818182), wk = 0.0050761 k( 184) = ( 0.5000000 0.5000000 0.2045454), wk = 0.0050761 k( 185) = ( 0.5000000 0.5000000 0.2272727), wk = 0.0050761 k( 186) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0050761 k( 187) = ( 0.5000000 0.5000000 0.2727273), wk = 0.0050761 k( 188) = ( 0.5000000 0.5000000 0.2954545), wk = 0.0050761 k( 189) = ( 0.5000000 0.5000000 0.3181818), wk = 0.0050761 k( 190) = ( 0.5000000 0.5000000 0.3409091), wk = 0.0050761 k( 191) = ( 0.5000000 0.5000000 0.3636364), wk = 0.0050761 k( 192) = ( 0.5000000 0.5000000 0.3863636), wk = 0.0050761 k( 193) = ( 0.5000000 0.5000000 0.4090909), wk = 0.0050761 k( 194) = ( 0.5000000 0.5000000 0.4318182), wk = 0.0050761 k( 195) = ( 0.5000000 0.5000000 0.4545455), wk = 0.0050761 k( 196) = ( 0.5000000 0.5000000 0.4772727), wk = 0.0050761 k( 197) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0050761 Dense grid: 161079 G-vectors FFT dimensions: ( 75, 75, 60) Smooth grid: 118169 G-vectors FFT dimensions: ( 72, 72, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 432, 28) NL pseudopotentials 0.45 Mb ( 216, 136) Each V/rho on FFT grid 0.09 Mb ( 5625) Each G-vector array 0.02 Mb ( 2237) G-vector shells 0.01 Mb ( 1094) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.74 Mb ( 432, 112) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.12 Mb ( 136, 2, 28) The potential is recalculated from file : ./P.save/charge-density.dat Starting wfc are 32 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.5 secs Computing kpt #: 2 total cpu time spent up to now is 3.3 secs Computing kpt #: 3 total cpu time spent up to now is 4.0 secs Computing kpt #: 4 total cpu time spent up to now is 4.6 secs Computing kpt #: 5 total cpu time spent up to now is 5.2 secs Computing kpt #: 6 total cpu time spent up to now is 6.2 secs Computing kpt #: 7 total cpu time spent up to now is 6.8 secs Computing kpt #: 8 total cpu time spent up to now is 7.8 secs Computing kpt #: 9 total cpu time spent up to now is 8.3 secs Computing kpt #: 10 total cpu time spent up to now is 9.1 secs Computing kpt #: 11 total cpu time spent up to now is 9.7 secs Computing kpt #: 12 total cpu time spent up to now is 10.3 secs Computing kpt #: 13 total cpu time spent up to now is 11.0 secs Computing kpt #: 14 total cpu time spent up to now is 11.8 secs Computing kpt #: 15 total cpu time spent up to now is 12.5 secs Computing kpt #: 16 total cpu time spent up to now is 13.2 secs Computing kpt #: 17 total cpu time spent up to now is 13.7 secs Computing kpt #: 18 total cpu time spent up to now is 14.6 secs Computing kpt #: 19 total cpu time spent up to now is 15.2 secs Computing kpt #: 20 total cpu time spent up to now is 16.2 secs Computing kpt #: 21 total cpu time spent up to now is 16.8 secs Computing kpt #: 22 total cpu time spent up to now is 17.6 secs Computing kpt #: 23 total cpu time spent up to now is 18.3 secs Computing kpt #: 24 total cpu time spent up to now is 18.8 secs Computing kpt #: 25 total cpu time spent up to now is 19.6 secs Computing kpt #: 26 total cpu time spent up to now is 20.2 secs Computing kpt #: 27 total cpu time spent up to now is 21.0 secs Computing kpt #: 28 total cpu time spent up to now is 21.6 secs Computing kpt #: 29 total cpu time spent up to now is 22.2 secs Computing kpt #: 30 total cpu time spent up to now is 22.9 secs Computing kpt #: 31 total cpu time spent up to now is 23.6 secs Computing kpt #: 32 total cpu time spent up to now is 24.3 secs Computing kpt #: 33 total cpu time spent up to now is 25.3 secs Computing kpt #: 34 total cpu time spent up to now is 25.8 secs Computing kpt #: 35 total cpu time spent up to now is 26.7 secs Computing kpt #: 36 total cpu time spent up to now is 27.6 secs Computing kpt #: 37 total cpu time spent up to now is 28.4 secs Computing kpt #: 38 total cpu time spent up to now is 29.0 secs Computing kpt #: 39 total cpu time spent up to now is 30.0 secs Computing kpt #: 40 total cpu time spent up to now is 30.6 secs Computing kpt #: 41 total cpu time spent up to now is 31.2 secs Computing kpt #: 42 total cpu time spent up to now is 31.9 secs Computing kpt #: 43 total cpu time spent up to now is 32.7 secs Computing kpt #: 44 total cpu time spent up to now is 33.5 secs Computing kpt #: 45 total cpu time spent up to now is 34.4 secs Computing kpt #: 46 total cpu time spent up to now is 35.1 secs Computing kpt #: 47 total cpu time spent up to now is 35.7 secs Computing kpt #: 48 total cpu time spent up to now is 36.5 secs Computing kpt #: 49 total cpu time spent up to now is 37.4 secs Computing kpt #: 50 total cpu time spent up to now is 38.3 secs Computing kpt #: 51 total cpu time spent up to now is 39.1 secs Computing kpt #: 52 total cpu time spent up to now is 39.9 secs Computing kpt #: 53 total cpu time spent up to now is 40.8 secs Computing kpt #: 54 total cpu time spent up to now is 41.4 secs Computing kpt #: 55 total cpu time spent up to now is 41.9 secs Computing kpt #: 56 total cpu time spent up to now is 42.9 secs Computing kpt #: 57 total cpu time spent up to now is 43.6 secs Computing kpt #: 58 total cpu time spent up to now is 44.3 secs Computing kpt #: 59 total cpu time spent up to now is 44.9 secs Computing kpt #: 60 total cpu time spent up to now is 45.4 secs Computing kpt #: 61 total cpu time spent up to now is 46.4 secs Computing kpt #: 62 total cpu time spent up to now is 47.0 secs Computing kpt #: 63 total cpu time spent up to now is 47.6 secs Computing kpt #: 64 total cpu time spent up to now is 48.3 secs Computing kpt #: 65 total cpu time spent up to now is 48.9 secs Computing kpt #: 66 total cpu time spent up to now is 49.6 secs Computing kpt #: 67 total cpu time spent up to now is 50.5 secs Computing kpt #: 68 total cpu time spent up to now is 51.3 secs Computing kpt #: 69 total cpu time spent up to now is 52.0 secs Computing kpt #: 70 total cpu time spent up to now is 52.7 secs Computing kpt #: 71 total cpu time spent up to now is 53.3 secs Computing kpt #: 72 total cpu time spent up to now is 53.9 secs Computing kpt #: 73 total cpu time spent up to now is 54.9 secs Computing kpt #: 74 total cpu time spent up to now is 55.4 secs Computing kpt #: 75 total cpu time spent up to now is 56.1 secs Computing kpt #: 76 total cpu time spent up to now is 56.7 secs Computing kpt #: 77 total cpu time spent up to now is 57.2 secs Computing kpt #: 78 total cpu time spent up to now is 57.9 secs Computing kpt #: 79 total cpu time spent up to now is 58.5 secs Computing kpt #: 80 total cpu time spent up to now is 59.0 secs Computing kpt #: 81 total cpu time spent up to now is 59.7 secs Computing kpt #: 82 total cpu time spent up to now is 60.5 secs Computing kpt #: 83 total cpu time spent up to now is 61.2 secs Computing kpt #: 84 total cpu time spent up to now is 62.0 secs Computing kpt #: 85 total cpu time spent up to now is 62.6 secs Computing kpt #: 86 total cpu time spent up to now is 63.9 secs Computing kpt #: 87 total cpu time spent up to now is 64.8 secs Computing kpt #: 88 total cpu time spent up to now is 65.5 secs Computing kpt #: 89 total cpu time spent up to now is 66.1 secs Computing kpt #: 90 total cpu time spent up to now is 66.9 secs Computing kpt #: 91 total cpu time spent up to now is 67.4 secs Computing kpt #: 92 total cpu time spent up to now is 68.3 secs Computing kpt #: 93 total cpu time spent up to now is 69.0 secs Computing kpt #: 94 total cpu time spent up to now is 69.9 secs Computing kpt #: 95 total cpu time spent up to now is 70.7 secs Computing kpt #: 96 total cpu time spent up to now is 71.3 secs Computing kpt #: 97 total cpu time spent up to now is 72.0 secs Computing kpt #: 98 total cpu time spent up to now is 72.6 secs Computing kpt #: 99 total cpu time spent up to now is 73.5 secs Computing kpt #: 100 total cpu time spent up to now is 74.3 secs Computing kpt #: 101 total cpu time spent up to now is 75.1 secs Computing kpt #: 102 total cpu time spent up to now is 75.9 secs Computing kpt #: 103 total cpu time spent up to now is 76.6 secs Computing kpt #: 104 total cpu time spent up to now is 77.5 secs Computing kpt #: 105 total cpu time spent up to now is 78.3 secs Computing kpt #: 106 total cpu time spent up to now is 79.3 secs Computing kpt #: 107 total cpu time spent up to now is 80.1 secs Computing kpt #: 108 total cpu time spent up to now is 81.0 secs Computing kpt #: 109 total cpu time spent up to now is 81.5 secs Computing kpt #: 110 total cpu time spent up to now is 82.2 secs Computing kpt #: 111 total cpu time spent up to now is 83.1 secs Computing kpt #: 112 total cpu time spent up to now is 83.9 secs Computing kpt #: 113 total cpu time spent up to now is 84.7 secs Computing kpt #: 114 total cpu time spent up to now is 85.3 secs Computing kpt #: 115 total cpu time spent up to now is 86.1 secs Computing kpt #: 116 total cpu time spent up to now is 86.6 secs Computing kpt #: 117 total cpu time spent up to now is 87.3 secs Computing kpt #: 118 total cpu time spent up to now is 88.2 secs Computing kpt #: 119 total cpu time spent up to now is 89.0 secs Computing kpt #: 120 total cpu time spent up to now is 89.7 secs Computing kpt #: 121 total cpu time spent up to now is 90.5 secs Computing kpt #: 122 total cpu time spent up to now is 91.4 secs Computing kpt #: 123 total cpu time spent up to now is 92.2 secs Computing kpt #: 124 total cpu time spent up to now is 93.2 secs Computing kpt #: 125 total cpu time spent up to now is 93.7 secs Computing kpt #: 126 total cpu time spent up to now is 94.7 secs Computing kpt #: 127 total cpu time spent up to now is 95.4 secs Computing kpt #: 128 total cpu time spent up to now is 96.5 secs Computing kpt #: 129 total cpu time spent up to now is 97.0 secs Computing kpt #: 130 total cpu time spent up to now is 97.9 secs Computing kpt #: 131 total cpu time spent up to now is 99.0 secs Computing kpt #: 132 total cpu time spent up to now is 99.9 secs Computing kpt #: 133 total cpu time spent up to now is 100.7 secs Computing kpt #: 134 total cpu time spent up to now is 101.4 secs Computing kpt #: 135 total cpu time spent up to now is 102.2 secs Computing kpt #: 136 total cpu time spent up to now is 102.9 secs Computing kpt #: 137 total cpu time spent up to now is 103.8 secs Computing kpt #: 138 total cpu time spent up to now is 104.4 secs Computing kpt #: 139 total cpu time spent up to now is 105.4 secs Computing kpt #: 140 total cpu time spent up to now is 105.9 secs Computing kpt #: 141 total cpu time spent up to now is 107.1 secs Computing kpt #: 142 total cpu time spent up to now is 107.8 secs Computing kpt #: 143 total cpu time spent up to now is 108.9 secs Computing kpt #: 144 total cpu time spent up to now is 109.4 secs Computing kpt #: 145 total cpu time spent up to now is 110.2 secs Computing kpt #: 146 total cpu time spent up to now is 110.9 secs Computing kpt #: 147 total cpu time spent up to now is 111.5 secs Computing kpt #: 148 total cpu time spent up to now is 112.3 secs Computing kpt #: 149 total cpu time spent up to now is 113.2 secs Computing kpt #: 150 total cpu time spent up to now is 113.9 secs Computing kpt #: 151 total cpu time spent up to now is 114.7 secs Computing kpt #: 152 total cpu time spent up to now is 115.6 secs Computing kpt #: 153 total cpu time spent up to now is 116.5 secs Computing kpt #: 154 total cpu time spent up to now is 117.5 secs Computing kpt #: 155 total cpu time spent up to now is 118.2 secs Computing kpt #: 156 total cpu time spent up to now is 119.3 secs Computing kpt #: 157 total cpu time spent up to now is 119.8 secs Computing kpt #: 158 total cpu time spent up to now is 120.8 secs Computing kpt #: 159 total cpu time spent up to now is 121.6 secs Computing kpt #: 160 total cpu time spent up to now is 122.5 secs Computing kpt #: 161 total cpu time spent up to now is 123.4 secs Computing kpt #: 162 total cpu time spent up to now is 124.3 secs Computing kpt #: 163 total cpu time spent up to now is 124.9 secs Computing kpt #: 164 total cpu time spent up to now is 125.8 secs Computing kpt #: 165 total cpu time spent up to now is 126.6 secs Computing kpt #: 166 total cpu time spent up to now is 127.5 secs Computing kpt #: 167 total cpu time spent up to now is 128.4 secs Computing kpt #: 168 total cpu time spent up to now is 129.8 secs Computing kpt #: 169 total cpu time spent up to now is 130.6 secs Computing kpt #: 170 total cpu time spent up to now is 131.5 secs Computing kpt #: 171 total cpu time spent up to now is 132.5 secs Computing kpt #: 172 total cpu time spent up to now is 134.0 secs Computing kpt #: 173 total cpu time spent up to now is 134.9 secs Computing kpt #: 174 total cpu time spent up to now is 135.8 secs Computing kpt #: 175 total cpu time spent up to now is 136.7 secs Computing kpt #: 176 total cpu time spent up to now is 137.5 secs Computing kpt #: 177 total cpu time spent up to now is 138.3 secs Computing kpt #: 178 total cpu time spent up to now is 139.2 secs Computing kpt #: 179 total cpu time spent up to now is 139.8 secs Computing kpt #: 180 total cpu time spent up to now is 140.7 secs Computing kpt #: 181 total cpu time spent up to now is 141.5 secs Computing kpt #: 182 total cpu time spent up to now is 142.1 secs Computing kpt #: 183 total cpu time spent up to now is 142.8 secs Computing kpt #: 184 total cpu time spent up to now is 143.5 secs Computing kpt #: 185 total cpu time spent up to now is 144.1 secs Computing kpt #: 186 total cpu time spent up to now is 145.5 secs Computing kpt #: 187 total cpu time spent up to now is 146.2 secs Computing kpt #: 188 total cpu time spent up to now is 146.8 secs Computing kpt #: 189 total cpu time spent up to now is 147.6 secs Computing kpt #: 190 total cpu time spent up to now is 148.6 secs Computing kpt #: 191 total cpu time spent up to now is 149.4 secs Computing kpt #: 192 total cpu time spent up to now is 150.3 secs Computing kpt #: 193 total cpu time spent up to now is 151.1 secs Computing kpt #: 194 total cpu time spent up to now is 151.9 secs Computing kpt #: 195 total cpu time spent up to now is 152.8 secs Computing kpt #: 196 total cpu time spent up to now is 153.5 secs Computing kpt #: 197 total cpu time spent up to now is 154.4 secs ethr = 5.00E-08, avg # of iterations = 13.1 total cpu time spent up to now is 154.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 14759 PWs) bands (ev): -12.6444 -12.6444 -12.6243 -12.6243 -12.6165 -12.6165 -12.6026 -12.6026 -4.3028 -4.3028 -4.3004 -4.3004 -4.2302 -4.2302 -4.1785 -4.1785 -4.1760 -4.1760 -4.1139 -4.1139 -4.1020 -4.1020 -4.0488 -4.0488 -3.9929 -3.9928 -3.9925 -3.9918 k = 0.0000 0.0278-0.0000 ( 14735 PWs) bands (ev): -12.6443 -12.6443 -12.6243 -12.6243 -12.6165 -12.6165 -12.6026 -12.6026 -4.3025 -4.3025 -4.3000 -4.3000 -4.2302 -4.2302 -4.1786 -4.1786 -4.1762 -4.1762 -4.1138 -4.1138 -4.1020 -4.1020 -4.0489 -4.0489 -3.9935 -3.9934 -3.9923 -3.9911 k = 0.0000 0.0556-0.0000 ( 14749 PWs) bands (ev): -12.6442 -12.6442 -12.6243 -12.6243 -12.6165 -12.6165 -12.6027 -12.6027 -4.3016 -4.3016 -4.2990 -4.2990 -4.2303 -4.2303 -4.1788 -4.1788 -4.1766 -4.1766 -4.1133 -4.1133 -4.1021 -4.1020 -4.0490 -4.0490 -3.9945 -3.9943 -3.9924 -3.9920 k = 0.0000 0.0833-0.0000 ( 14727 PWs) bands (ev): -12.6440 -12.6440 -12.6244 -12.6244 -12.6165 -12.6165 -12.6029 -12.6029 -4.3004 -4.3004 -4.2972 -4.2972 -4.2303 -4.2303 -4.1792 -4.1792 -4.1774 -4.1774 -4.1127 -4.1127 -4.1020 -4.1020 -4.0493 -4.0493 -3.9959 -3.9958 -3.9933 -3.9930 k = 0.0000 0.1111-0.0000 ( 14737 PWs) bands (ev): -12.6437 -12.6437 -12.6245 -12.6245 -12.6165 -12.6165 -12.6031 -12.6031 -4.2990 -4.2990 -4.2944 -4.2944 -4.2304 -4.2304 -4.1797 -4.1797 -4.1784 -4.1784 -4.1122 -4.1122 -4.1017 -4.1016 -4.0496 -4.0496 -3.9978 -3.9976 -3.9949 -3.9947 k = 0.0000 0.1389-0.0000 ( 14749 PWs) bands (ev): -12.6433 -12.6433 -12.6246 -12.6246 -12.6165 -12.6165 -12.6034 -12.6034 -4.2972 -4.2972 -4.2908 -4.2908 -4.2306 -4.2306 -4.1805 -4.1805 -4.1795 -4.1795 -4.1121 -4.1121 -4.1008 -4.1008 -4.0501 -4.0501 -4.0001 -4.0001 -3.9969 -3.9969 k = 0.0000 0.1667-0.0000 ( 14763 PWs) bands (ev): -12.6428 -12.6428 -12.6248 -12.6248 -12.6164 -12.6164 -12.6037 -12.6037 -4.2952 -4.2952 -4.2862 -4.2862 -4.2308 -4.2308 -4.1815 -4.1815 -4.1805 -4.1805 -4.1128 -4.1128 -4.0993 -4.0992 -4.0505 -4.0505 -4.0030 -4.0029 -3.9993 -3.9992 k = 0.0000 0.1944-0.0000 ( 14765 PWs) bands (ev): -12.6423 -12.6423 -12.6251 -12.6251 -12.6163 -12.6163 -12.6041 -12.6041 -4.2929 -4.2929 -4.2810 -4.2810 -4.2312 -4.2312 -4.1829 -4.1829 -4.1814 -4.1814 -4.1143 -4.1143 -4.0970 -4.0970 -4.0509 -4.0509 -4.0064 -4.0064 -4.0023 -4.0023 k = 0.0000 0.2222-0.0000 ( 14771 PWs) bands (ev): -12.6417 -12.6417 -12.6254 -12.6254 -12.6161 -12.6161 -12.6046 -12.6046 -4.2903 -4.2903 -4.2749 -4.2749 -4.2318 -4.2318 -4.1844 -4.1844 -4.1823 -4.1823 -4.1167 -4.1167 -4.0942 -4.0942 -4.0513 -4.0513 -4.0101 -4.0101 -4.0056 -4.0055 k = 0.0000 0.2500-0.0000 ( 14767 PWs) bands (ev): -12.6410 -12.6410 -12.6259 -12.6259 -12.6159 -12.6159 -12.6051 -12.6051 -4.2875 -4.2875 -4.2682 -4.2682 -4.2327 -4.2326 -4.1859 -4.1859 -4.1832 -4.1832 -4.1201 -4.1201 -4.0909 -4.0909 -4.0515 -4.0515 -4.0142 -4.0141 -4.0091 -4.0091 k = 0.0000 0.2778-0.0000 ( 14757 PWs) bands (ev): -12.6403 -12.6403 -12.6264 -12.6264 -12.6155 -12.6155 -12.6056 -12.6056 -4.2844 -4.2844 -4.2608 -4.2608 -4.2337 -4.2337 -4.1873 -4.1873 -4.1842 -4.1842 -4.1243 -4.1243 -4.0873 -4.0872 -4.0516 -4.0516 -4.0183 -4.0182 -4.0130 -4.0130 k = 0.0000 0.3056-0.0000 ( 14751 PWs) bands (ev): -12.6395 -12.6395 -12.6270 -12.6270 -12.6151 -12.6151 -12.6062 -12.6062 -4.2811 -4.2811 -4.2529 -4.2529 -4.2352 -4.2352 -4.1885 -4.1885 -4.1851 -4.1851 -4.1295 -4.1294 -4.0833 -4.0833 -4.0516 -4.0515 -4.0223 -4.0223 -4.0172 -4.0171 k = 0.0000 0.3333-0.0000 ( 14751 PWs) bands (ev): -12.6386 -12.6386 -12.6277 -12.6277 -12.6147 -12.6147 -12.6068 -12.6068 -4.2776 -4.2775 -4.2444 -4.2444 -4.2369 -4.2369 -4.1896 -4.1896 -4.1860 -4.1860 -4.1355 -4.1355 -4.0791 -4.0791 -4.0512 -4.0512 -4.0263 -4.0262 -4.0215 -4.0215 k = 0.0000 0.3611-0.0000 ( 14779 PWs) bands (ev): -12.6378 -12.6378 -12.6285 -12.6285 -12.6141 -12.6141 -12.6075 -12.6075 -4.2739 -4.2739 -4.2392 -4.2392 -4.2353 -4.2353 -4.1903 -4.1903 -4.1869 -4.1869 -4.1425 -4.1425 -4.0747 -4.0747 -4.0507 -4.0507 -4.0301 -4.0301 -4.0260 -4.0260 k = 0.0000 0.3889-0.0000 ( 14774 PWs) bands (ev): -12.6369 -12.6369 -12.6293 -12.6293 -12.6135 -12.6135 -12.6081 -12.6081 -4.2701 -4.2701 -4.2417 -4.2417 -4.2261 -4.2261 -4.1909 -4.1909 -4.1878 -4.1878 -4.1503 -4.1503 -4.0702 -4.0702 -4.0498 -4.0498 -4.0336 -4.0336 -4.0305 -4.0305 k = 0.0000 0.4167-0.0000 ( 14768 PWs) bands (ev): -12.6359 -12.6359 -12.6302 -12.6302 -12.6129 -12.6129 -12.6088 -12.6088 -4.2663 -4.2663 -4.2446 -4.2446 -4.2165 -4.2165 -4.1911 -4.1911 -4.1886 -4.1886 -4.1587 -4.1587 -4.0655 -4.0655 -4.0487 -4.0487 -4.0373 -4.0372 -4.0348 -4.0348 k = 0.0000 0.4444-0.0000 ( 14758 PWs) bands (ev): -12.6350 -12.6350 -12.6311 -12.6311 -12.6123 -12.6123 -12.6095 -12.6095 -4.2624 -4.2624 -4.2478 -4.2478 -4.2067 -4.2067 -4.1911 -4.1911 -4.1894 -4.1894 -4.1677 -4.1677 -4.0607 -4.0607 -4.0473 -4.0472 -4.0414 -4.0414 -4.0384 -4.0383 k = 0.0000 0.4722-0.0000 ( 14770 PWs) bands (ev): -12.6340 -12.6340 -12.6321 -12.6321 -12.6116 -12.6116 -12.6102 -12.6102 -4.2586 -4.2586 -4.2512 -4.2512 -4.1968 -4.1968 -4.1909 -4.1909 -4.1900 -4.1900 -4.1771 -4.1771 -4.0558 -4.0558 -4.0462 -4.0462 -4.0454 -4.0454 -4.0412 -4.0412 k = 0.0000 0.5000-0.0000 ( 14756 PWs) bands (ev): -12.6330 -12.6330 -12.6330 -12.6330 -12.6109 -12.6109 -12.6109 -12.6109 -4.2548 -4.2548 -4.2548 -4.2548 -4.1906 -4.1906 -4.1906 -4.1906 -4.1868 -4.1868 -4.1868 -4.1868 -4.0510 -4.0509 -4.0509 -4.0509 -4.0435 -4.0435 -4.0435 -4.0435 k = 0.0000 0.5000-0.0000 ( 14756 PWs) bands (ev): -12.6330 -12.6330 -12.6330 -12.6330 -12.6109 -12.6109 -12.6109 -12.6109 -4.2548 -4.2548 -4.2548 -4.2548 -4.1906 -4.1906 -4.1906 -4.1906 -4.1868 -4.1868 -4.1868 -4.1868 -4.0510 -4.0510 -4.0510 -4.0510 -4.0435 -4.0435 -4.0435 -4.0435 k = 0.0278 0.5000-0.0000 ( 14774 PWs) bands (ev): -12.6330 -12.6330 -12.6330 -12.6330 -12.6109 -12.6109 -12.6109 -12.6109 -4.2552 -4.2552 -4.2542 -4.2542 -4.1920 -4.1920 -4.1898 -4.1898 -4.1864 -4.1864 -4.1863 -4.1863 -4.0514 -4.0513 -4.0511 -4.0510 -4.0445 -4.0445 -4.0424 -4.0423 k = 0.0556 0.5000-0.0000 ( 14778 PWs) bands (ev): -12.6329 -12.6329 -12.6329 -12.6329 -12.6111 -12.6111 -12.6111 -12.6111 -4.2553 -4.2553 -4.2532 -4.2532 -4.1935 -4.1935 -4.1898 -4.1898 -4.1853 -4.1853 -4.1849 -4.1849 -4.0524 -4.0524 -4.0516 -4.0516 -4.0453 -4.0453 -4.0412 -4.0412 k = 0.0833 0.5000-0.0000 ( 14782 PWs) bands (ev): -12.6327 -12.6327 -12.6327 -12.6327 -12.6112 -12.6112 -12.6112 -12.6112 -4.2552 -4.2552 -4.2520 -4.2520 -4.1950 -4.1950 -4.1900 -4.1900 -4.1840 -4.1840 -4.1828 -4.1828 -4.0539 -4.0539 -4.0525 -4.0524 -4.0458 -4.0458 -4.0399 -4.0399 k = 0.1111 0.5000-0.0000 ( 14778 PWs) bands (ev): -12.6325 -12.6325 -12.6325 -12.6325 -12.6115 -12.6115 -12.6115 -12.6115 -4.2547 -4.2547 -4.2505 -4.2505 -4.1963 -4.1963 -4.1902 -4.1902 -4.1825 -4.1825 -4.1804 -4.1804 -4.0559 -4.0559 -4.0536 -4.0536 -4.0463 -4.0463 -4.0388 -4.0388 k = 0.1389 0.5000-0.0000 ( 14766 PWs) bands (ev): -12.6321 -12.6321 -12.6321 -12.6321 -12.6118 -12.6118 -12.6118 -12.6118 -4.2540 -4.2540 -4.2488 -4.2488 -4.1975 -4.1975 -4.1903 -4.1903 -4.1808 -4.1808 -4.1778 -4.1778 -4.0583 -4.0583 -4.0551 -4.0551 -4.0468 -4.0468 -4.0378 -4.0378 k = 0.1667 0.5000-0.0000 ( 14778 PWs) bands (ev): -12.6318 -12.6318 -12.6318 -12.6318 -12.6122 -12.6122 -12.6122 -12.6122 -4.2531 -4.2531 -4.2470 -4.2470 -4.1985 -4.1985 -4.1903 -4.1903 -4.1788 -4.1788 -4.1750 -4.1750 -4.0609 -4.0609 -4.0568 -4.0568 -4.0472 -4.0472 -4.0370 -4.0370 k = 0.1944 0.5000-0.0000 ( 14772 PWs) bands (ev): -12.6314 -12.6314 -12.6314 -12.6314 -12.6126 -12.6126 -12.6126 -12.6126 -4.2520 -4.2520 -4.2450 -4.2450 -4.1993 -4.1993 -4.1903 -4.1903 -4.1767 -4.1767 -4.1721 -4.1721 -4.0638 -4.0638 -4.0588 -4.0588 -4.0477 -4.0477 -4.0364 -4.0364 k = 0.2222 0.5000-0.0000 ( 14780 PWs) bands (ev): -12.6309 -12.6309 -12.6309 -12.6309 -12.6131 -12.6131 -12.6131 -12.6131 -4.2507 -4.2507 -4.2430 -4.2430 -4.1999 -4.1999 -4.1902 -4.1902 -4.1743 -4.1743 -4.1691 -4.1691 -4.0668 -4.0668 -4.0610 -4.0609 -4.0482 -4.0482 -4.0360 -4.0360 k = 0.2500 0.5000-0.0000 ( 14788 PWs) bands (ev): -12.6304 -12.6304 -12.6304 -12.6304 -12.6136 -12.6136 -12.6136 -12.6136 -4.2492 -4.2492 -4.2411 -4.2411 -4.2003 -4.2003 -4.1902 -4.1902 -4.1718 -4.1718 -4.1659 -4.1659 -4.0701 -4.0700 -4.0634 -4.0634 -4.0487 -4.0487 -4.0360 -4.0359 k = 0.2778 0.5000-0.0000 ( 14790 PWs) bands (ev): -12.6298 -12.6298 -12.6298 -12.6298 -12.6142 -12.6142 -12.6142 -12.6142 -4.2477 -4.2477 -4.2393 -4.2393 -4.2005 -4.2005 -4.1901 -4.1901 -4.1691 -4.1691 -4.1627 -4.1627 -4.0734 -4.0734 -4.0661 -4.0661 -4.0492 -4.0492 -4.0363 -4.0363 k = 0.3056 0.5000-0.0000 ( 14792 PWs) bands (ev): -12.6292 -12.6292 -12.6292 -12.6292 -12.6147 -12.6147 -12.6147 -12.6147 -4.2461 -4.2461 -4.2376 -4.2376 -4.2004 -4.2004 -4.1901 -4.1901 -4.1663 -4.1663 -4.1595 -4.1595 -4.0768 -4.0768 -4.0690 -4.0690 -4.0496 -4.0496 -4.0371 -4.0371 k = 0.3333 0.5000-0.0000 ( 14798 PWs) bands (ev): -12.6286 -12.6286 -12.6286 -12.6286 -12.6153 -12.6153 -12.6153 -12.6153 -4.2444 -4.2444 -4.2363 -4.2363 -4.2000 -4.2000 -4.1902 -4.1902 -4.1634 -4.1634 -4.1565 -4.1565 -4.0801 -4.0801 -4.0720 -4.0720 -4.0499 -4.0499 -4.0383 -4.0383 k = 0.3611 0.5000-0.0000 ( 14804 PWs) bands (ev): -12.6281 -12.6281 -12.6281 -12.6281 -12.6159 -12.6159 -12.6159 -12.6159 -4.2428 -4.2428 -4.2353 -4.2353 -4.1994 -4.1994 -4.1905 -4.1905 -4.1604 -4.1604 -4.1536 -4.1536 -4.0831 -4.0831 -4.0752 -4.0752 -4.0500 -4.0500 -4.0398 -4.0398 k = 0.3889 0.5000-0.0000 ( 14802 PWs) bands (ev): -12.6275 -12.6275 -12.6275 -12.6275 -12.6165 -12.6165 -12.6165 -12.6165 -4.2412 -4.2412 -4.2348 -4.2348 -4.1985 -4.1985 -4.1908 -4.1908 -4.1575 -4.1574 -4.1511 -4.1511 -4.0858 -4.0857 -4.0784 -4.0784 -4.0500 -4.0500 -4.0414 -4.0414 k = 0.4167 0.5000-0.0000 ( 14800 PWs) bands (ev): -12.6270 -12.6270 -12.6270 -12.6270 -12.6170 -12.6170 -12.6170 -12.6170 -4.2397 -4.2397 -4.2346 -4.2346 -4.1974 -4.1974 -4.1913 -4.1913 -4.1546 -4.1546 -4.1492 -4.1492 -4.0878 -4.0878 -4.0815 -4.0815 -4.0497 -4.0497 -4.0431 -4.0431 k = 0.4444 0.5000-0.0000 ( 14810 PWs) bands (ev): -12.6266 -12.6266 -12.6266 -12.6266 -12.6174 -12.6174 -12.6174 -12.6174 -4.2383 -4.2383 -4.2347 -4.2347 -4.1963 -4.1963 -4.1921 -4.1921 -4.1521 -4.1521 -4.1481 -4.1481 -4.0890 -4.0890 -4.0844 -4.0844 -4.0492 -4.0492 -4.0448 -4.0448 k = 0.4722 0.5000-0.0000 ( 14844 PWs) bands (ev): -12.6264 -12.6264 -12.6264 -12.6264 -12.6176 -12.6176 -12.6176 -12.6176 -4.2371 -4.2371 -4.2352 -4.2352 -4.1951 -4.1951 -4.1929 -4.1929 -4.1499 -4.1499 -4.1478 -4.1478 -4.0892 -4.0892 -4.0867 -4.0867 -4.0485 -4.0485 -4.0462 -4.0462 k = 0.5000 0.5000-0.0000 ( 14808 PWs) bands (ev): -12.6263 -12.6263 -12.6263 -12.6263 -12.6177 -12.6177 -12.6177 -12.6177 -4.2360 -4.2360 -4.2360 -4.2360 -4.1939 -4.1939 -4.1939 -4.1939 -4.1485 -4.1485 -4.1485 -4.1485 -4.0884 -4.0884 -4.0884 -4.0884 -4.0475 -4.0475 -4.0475 -4.0474 k = 0.5000 0.5000-0.0000 ( 14808 PWs) bands (ev): -12.6263 -12.6263 -12.6263 -12.6263 -12.6177 -12.6177 -12.6177 -12.6177 -4.2360 -4.2360 -4.2360 -4.2360 -4.1939 -4.1939 -4.1939 -4.1939 -4.1485 -4.1485 -4.1485 -4.1485 -4.0884 -4.0884 -4.0884 -4.0884 -4.0475 -4.0475 -4.0475 -4.0475 k = 0.4800 0.4800-0.0000 ( 14840 PWs) bands (ev): -12.6265 -12.6265 -12.6263 -12.6263 -12.6177 -12.6177 -12.6175 -12.6175 -4.2371 -4.2371 -4.2352 -4.2352 -4.1951 -4.1951 -4.1929 -4.1929 -4.1502 -4.1502 -4.1476 -4.1475 -4.0893 -4.0893 -4.0865 -4.0865 -4.0485 -4.0485 -4.0462 -4.0462 k = 0.4600 0.4600-0.0000 ( 14818 PWs) bands (ev): -12.6270 -12.6270 -12.6262 -12.6262 -12.6177 -12.6177 -12.6170 -12.6170 -4.2383 -4.2383 -4.2347 -4.2347 -4.1964 -4.1964 -4.1920 -4.1920 -4.1536 -4.1536 -4.1464 -4.1464 -4.0900 -4.0900 -4.0834 -4.0833 -4.0493 -4.0492 -4.0447 -4.0446 k = 0.4400 0.4400-0.0000 ( 14812 PWs) bands (ev): -12.6278 -12.6278 -12.6262 -12.6262 -12.6177 -12.6177 -12.6163 -12.6163 -4.2398 -4.2398 -4.2346 -4.2346 -4.1977 -4.1977 -4.1914 -4.1914 -4.1582 -4.1582 -4.1447 -4.1447 -4.0908 -4.0908 -4.0791 -4.0791 -4.0498 -4.0498 -4.0429 -4.0429 k = 0.4200 0.4200-0.0000 ( 14793 PWs) bands (ev): -12.6287 -12.6287 -12.6261 -12.6261 -12.6176 -12.6176 -12.6154 -12.6154 -4.2414 -4.2414 -4.2347 -4.2347 -4.1993 -4.1993 -4.1911 -4.1911 -4.1635 -4.1635 -4.1424 -4.1424 -4.0917 -4.0917 -4.0741 -4.0741 -4.0501 -4.0501 -4.0409 -4.0409 k = 0.4000 0.4000-0.0000 ( 14783 PWs) bands (ev): -12.6298 -12.6298 -12.6261 -12.6261 -12.6176 -12.6176 -12.6145 -12.6145 -4.2432 -4.2432 -4.2351 -4.2351 -4.2012 -4.2012 -4.1913 -4.1913 -4.1686 -4.1686 -4.1395 -4.1395 -4.0927 -4.0927 -4.0690 -4.0690 -4.0501 -4.0501 -4.0387 -4.0387 k = 0.3800 0.3800-0.0000 ( 14777 PWs) bands (ev): -12.6309 -12.6309 -12.6260 -12.6260 -12.6176 -12.6176 -12.6135 -12.6135 -4.2454 -4.2454 -4.2357 -4.2357 -4.2039 -4.2039 -4.1921 -4.1921 -4.1727 -4.1727 -4.1362 -4.1362 -4.0938 -4.0938 -4.0642 -4.0642 -4.0496 -4.0496 -4.0364 -4.0364 k = 0.3600 0.3600-0.0000 ( 14795 PWs) bands (ev): -12.6320 -12.6320 -12.6259 -12.6259 -12.6175 -12.6175 -12.6126 -12.6126 -4.2481 -4.2481 -4.2361 -4.2361 -4.2079 -4.2079 -4.1932 -4.1932 -4.1755 -4.1755 -4.1325 -4.1325 -4.0948 -4.0948 -4.0603 -4.0603 -4.0481 -4.0481 -4.0339 -4.0339 k = 0.3400 0.3400-0.0000 ( 14781 PWs) bands (ev): -12.6331 -12.6331 -12.6258 -12.6258 -12.6174 -12.6174 -12.6116 -12.6116 -4.2511 -4.2511 -4.2365 -4.2365 -4.2133 -4.2133 -4.1942 -4.1942 -4.1769 -4.1769 -4.1286 -4.1286 -4.0959 -4.0959 -4.0578 -4.0578 -4.0454 -4.0454 -4.0313 -4.0313 k = 0.3200 0.3200-0.0000 ( 14781 PWs) bands (ev): -12.6342 -12.6342 -12.6257 -12.6257 -12.6174 -12.6174 -12.6107 -12.6107 -4.2546 -4.2546 -4.2369 -4.2369 -4.2196 -4.2196 -4.1947 -4.1947 -4.1776 -4.1776 -4.1248 -4.1248 -4.0969 -4.0969 -4.0565 -4.0565 -4.0418 -4.0418 -4.0285 -4.0285 k = 0.3000 0.3000-0.0000 ( 14771 PWs) bands (ev): -12.6353 -12.6353 -12.6256 -12.6256 -12.6173 -12.6173 -12.6097 -12.6097 -4.2585 -4.2585 -4.2375 -4.2375 -4.2261 -4.2261 -4.1949 -4.1949 -4.1778 -4.1778 -4.1210 -4.1210 -4.0978 -4.0978 -4.0558 -4.0558 -4.0378 -4.0378 -4.0253 -4.0253 k = 0.2800 0.2800-0.0000 ( 14765 PWs) bands (ev): -12.6363 -12.6363 -12.6255 -12.6255 -12.6172 -12.6172 -12.6089 -12.6089 -4.2626 -4.2626 -4.2397 -4.2397 -4.2312 -4.2312 -4.1946 -4.1946 -4.1779 -4.1779 -4.1176 -4.1176 -4.0987 -4.0987 -4.0553 -4.0553 -4.0338 -4.0338 -4.0219 -4.0218 k = 0.2600 0.2600-0.0000 ( 14785 PWs) bands (ev): -12.6373 -12.6373 -12.6253 -12.6253 -12.6171 -12.6171 -12.6081 -12.6081 -4.2668 -4.2668 -4.2450 -4.2450 -4.2329 -4.2329 -4.1941 -4.1941 -4.1778 -4.1778 -4.1147 -4.1147 -4.0995 -4.0994 -4.0548 -4.0548 -4.0299 -4.0299 -4.0182 -4.0181 k = 0.2400 0.2400-0.0000 ( 14785 PWs) bands (ev): -12.6383 -12.6383 -12.6252 -12.6252 -12.6171 -12.6171 -12.6073 -12.6073 -4.2710 -4.2710 -4.2518 -4.2518 -4.2331 -4.2331 -4.1933 -4.1933 -4.1778 -4.1778 -4.1123 -4.1123 -4.1002 -4.1002 -4.0543 -4.0543 -4.0259 -4.0259 -4.0145 -4.0145 k = 0.2200 0.2200-0.0000 ( 14779 PWs) bands (ev): -12.6392 -12.6392 -12.6251 -12.6251 -12.6170 -12.6170 -12.6066 -12.6066 -4.2752 -4.2752 -4.2588 -4.2588 -4.2327 -4.2327 -4.1922 -4.1922 -4.1777 -4.1777 -4.1105 -4.1105 -4.1008 -4.1008 -4.0537 -4.0537 -4.0220 -4.0220 -4.0108 -4.0108 k = 0.2000 0.2000-0.0000 ( 14789 PWs) bands (ev): -12.6401 -12.6401 -12.6250 -12.6250 -12.6169 -12.6169 -12.6059 -12.6059 -4.2793 -4.2793 -4.2655 -4.2655 -4.2323 -4.2323 -4.1909 -4.1909 -4.1776 -4.1776 -4.1093 -4.1093 -4.1013 -4.1013 -4.0531 -4.0531 -4.0179 -4.0179 -4.0072 -4.0072 k = 0.1800 0.1800-0.0000 ( 14781 PWs) bands (ev): -12.6408 -12.6408 -12.6249 -12.6249 -12.6169 -12.6169 -12.6053 -12.6053 -4.2832 -4.2832 -4.2718 -4.2718 -4.2318 -4.2318 -4.1894 -4.1894 -4.1775 -4.1775 -4.1087 -4.1087 -4.1018 -4.1018 -4.0525 -4.0525 -4.0140 -4.0139 -4.0039 -4.0036 k = 0.1600 0.1600-0.0000 ( 14773 PWs) bands (ev): -12.6416 -12.6416 -12.6247 -12.6247 -12.6168 -12.6168 -12.6047 -12.6047 -4.2869 -4.2869 -4.2777 -4.2777 -4.2314 -4.2314 -4.1877 -4.1877 -4.1775 -4.1775 -4.1086 -4.1086 -4.1021 -4.1021 -4.0519 -4.0519 -4.0102 -4.0102 -4.0008 -4.0007 k = 0.1400 0.1400-0.0000 ( 14769 PWs) bands (ev): -12.6422 -12.6422 -12.6246 -12.6246 -12.6167 -12.6167 -12.6042 -12.6042 -4.2902 -4.2902 -4.2830 -4.2830 -4.2310 -4.2310 -4.1859 -4.1859 -4.1774 -4.1774 -4.1090 -4.1090 -4.1022 -4.1022 -4.0513 -4.0513 -4.0066 -4.0066 -3.9981 -3.9981 k = 0.1200 0.1200-0.0000 ( 14747 PWs) bands (ev): -12.6428 -12.6428 -12.6246 -12.6246 -12.6167 -12.6167 -12.6038 -12.6038 -4.2932 -4.2932 -4.2877 -4.2877 -4.2307 -4.2307 -4.1841 -4.1841 -4.1774 -4.1774 -4.1097 -4.1097 -4.1023 -4.1023 -4.0507 -4.0507 -4.0033 -4.0033 -3.9957 -3.9956 k = 0.1000 0.1000-0.0000 ( 14763 PWs) bands (ev): -12.6432 -12.6432 -12.6245 -12.6245 -12.6166 -12.6166 -12.6034 -12.6034 -4.2959 -4.2959 -4.2916 -4.2916 -4.2305 -4.2305 -4.1824 -4.1824 -4.1773 -4.1773 -4.1106 -4.1106 -4.1023 -4.1023 -4.0502 -4.0501 -4.0005 -4.0003 -3.9939 -3.9932 k = 0.0800 0.0800-0.0000 ( 14743 PWs) bands (ev): -12.6436 -12.6436 -12.6244 -12.6244 -12.6166 -12.6166 -12.6031 -12.6031 -4.2982 -4.2982 -4.2949 -4.2949 -4.2304 -4.2304 -4.1808 -4.1808 -4.1772 -4.1772 -4.1116 -4.1116 -4.1022 -4.1022 -4.0497 -4.0497 -3.9980 -3.9979 -3.9929 -3.9926 k = 0.0600 0.0600-0.0000 ( 14731 PWs) bands (ev): -12.6440 -12.6440 -12.6244 -12.6244 -12.6165 -12.6165 -12.6029 -12.6029 -4.3001 -4.3001 -4.2974 -4.2974 -4.2303 -4.2303 -4.1796 -4.1796 -4.1770 -4.1770 -4.1125 -4.1125 -4.1021 -4.1021 -4.0493 -4.0493 -3.9961 -3.9961 -3.9924 -3.9922 k = 0.0400 0.0400-0.0000 ( 14731 PWs) bands (ev): -12.6442 -12.6442 -12.6243 -12.6243 -12.6165 -12.6165 -12.6027 -12.6027 -4.3015 -4.3015 -4.2991 -4.2991 -4.2303 -4.2303 -4.1789 -4.1789 -4.1766 -4.1766 -4.1133 -4.1133 -4.1021 -4.1021 -4.0490 -4.0490 -3.9946 -3.9940 -3.9922 -3.9918 k = 0.0200 0.0200-0.0000 ( 14731 PWs) bands (ev): -12.6443 -12.6443 -12.6243 -12.6243 -12.6165 -12.6165 -12.6026 -12.6026 -4.3025 -4.3025 -4.3000 -4.3000 -4.2302 -4.2302 -4.1786 -4.1786 -4.1762 -4.1762 -4.1138 -4.1138 -4.1020 -4.1020 -4.0489 -4.0489 -3.9934 -3.9933 -3.9922 -3.9908 k = 0.0000 0.0000 0.0000 ( 14759 PWs) bands (ev): -12.6444 -12.6444 -12.6243 -12.6243 -12.6165 -12.6165 -12.6026 -12.6026 -4.3028 -4.3028 -4.3004 -4.3004 -4.2302 -4.2302 -4.1785 -4.1785 -4.1760 -4.1760 -4.1139 -4.1139 -4.1020 -4.1020 -4.0488 -4.0488 -3.9929 -3.9926 -3.9923 -3.9908 k = 0.0000 0.0000 0.0000 ( 14759 PWs) bands (ev): -12.6444 -12.6444 -12.6243 -12.6243 -12.6165 -12.6165 -12.6026 -12.6026 -4.3028 -4.3028 -4.3004 -4.3004 -4.2302 -4.2302 -4.1785 -4.1785 -4.1760 -4.1760 -4.1139 -4.1139 -4.1020 -4.1020 -4.0488 -4.0488 -3.9929 -3.9926 -3.9924 -3.9904 k = 0.0000 0.0000 0.0283 ( 14719 PWs) bands (ev): -12.6443 -12.6443 -12.6243 -12.6243 -12.6165 -12.6165 -12.6026 -12.6026 -4.3026 -4.3026 -4.3001 -4.3001 -4.2302 -4.2301 -4.1784 -4.1784 -4.1760 -4.1760 -4.1141 -4.1140 -4.1021 -4.1021 -4.0491 -4.0491 -3.9940 -3.9936 -3.9917 -3.9908 k = 0.0000 0.0000 0.0565 ( 14743 PWs) bands (ev): -12.6443 -12.6443 -12.6243 -12.6243 -12.6165 -12.6165 -12.6026 -12.6026 -4.3020 -4.3020 -4.2995 -4.2995 -4.2300 -4.2300 -4.1783 -4.1783 -4.1758 -4.1758 -4.1144 -4.1144 -4.1025 -4.1025 -4.0500 -4.0500 -3.9956 -3.9956 -3.9912 -3.9911 k = 0.0000 0.0000 0.0848 ( 14755 PWs) bands (ev): -12.6442 -12.6442 -12.6243 -12.6243 -12.6166 -12.6166 -12.6027 -12.6027 -4.3010 -4.3010 -4.2985 -4.2985 -4.2296 -4.2296 -4.1780 -4.1780 -4.1756 -4.1756 -4.1150 -4.1150 -4.1030 -4.1030 -4.0514 -4.0514 -3.9975 -3.9975 -3.9918 -3.9917 k = 0.0000 0.0000 0.1130 ( 14791 PWs) bands (ev): -12.6440 -12.6440 -12.6243 -12.6243 -12.6166 -12.6166 -12.6028 -12.6028 -4.2996 -4.2996 -4.2971 -4.2970 -4.2292 -4.2292 -4.1777 -4.1777 -4.1753 -4.1753 -4.1157 -4.1157 -4.1038 -4.1038 -4.0534 -4.0534 -3.9998 -3.9998 -3.9930 -3.9929 k = 0.0000 0.0000 0.1413 ( 14791 PWs) bands (ev): -12.6438 -12.6438 -12.6242 -12.6242 -12.6167 -12.6167 -12.6028 -12.6028 -4.2979 -4.2979 -4.2952 -4.2952 -4.2286 -4.2286 -4.1772 -4.1772 -4.1749 -4.1749 -4.1167 -4.1167 -4.1048 -4.1048 -4.0559 -4.0559 -4.0024 -4.0024 -3.9945 -3.9936 k = 0.0000 0.0000 0.1695 ( 14815 PWs) bands (ev): -12.6436 -12.6436 -12.6242 -12.6242 -12.6168 -12.6168 -12.6029 -12.6029 -4.2958 -4.2958 -4.2930 -4.2930 -4.2279 -4.2279 -4.1767 -4.1767 -4.1745 -4.1745 -4.1178 -4.1178 -4.1059 -4.1059 -4.0590 -4.0590 -4.0053 -4.0052 -3.9962 -3.9960 k = 0.0000 0.0000 0.1978 ( 14811 PWs) bands (ev): -12.6434 -12.6434 -12.6242 -12.6242 -12.6168 -12.6168 -12.6030 -12.6030 -4.2933 -4.2933 -4.2905 -4.2905 -4.2271 -4.2271 -4.1760 -4.1760 -4.1741 -4.1741 -4.1191 -4.1191 -4.1072 -4.1072 -4.0625 -4.0625 -4.0085 -4.0084 -3.9980 -3.9980 k = 0.0000 0.0000 0.2260 ( 14830 PWs) bands (ev): -12.6431 -12.6431 -12.6242 -12.6242 -12.6169 -12.6169 -12.6032 -12.6032 -4.2906 -4.2906 -4.2876 -4.2876 -4.2262 -4.2262 -4.1753 -4.1753 -4.1736 -4.1736 -4.1205 -4.1205 -4.1085 -4.1085 -4.0666 -4.0666 -4.0118 -4.0118 -4.0001 -4.0001 k = 0.0000 0.0000 0.2543 ( 14822 PWs) bands (ev): -12.6428 -12.6428 -12.6242 -12.6242 -12.6171 -12.6171 -12.6033 -12.6033 -4.2876 -4.2876 -4.2844 -4.2844 -4.2253 -4.2253 -4.1744 -4.1744 -4.1733 -4.1733 -4.1219 -4.1219 -4.1100 -4.1100 -4.0710 -4.0710 -4.0152 -4.0152 -4.0022 -4.0021 k = 0.0000 0.0000 0.2826 ( 14826 PWs) bands (ev): -12.6425 -12.6425 -12.6241 -12.6241 -12.6172 -12.6172 -12.6034 -12.6034 -4.2844 -4.2844 -4.2810 -4.2810 -4.2243 -4.2243 -4.1734 -4.1734 -4.1729 -4.1729 -4.1234 -4.1234 -4.1115 -4.1115 -4.0758 -4.0758 -4.0187 -4.0187 -4.0043 -4.0043 k = 0.0000 0.0000 0.3108 ( 14818 PWs) bands (ev): -12.6422 -12.6422 -12.6241 -12.6241 -12.6173 -12.6173 -12.6035 -12.6035 -4.2810 -4.2810 -4.2773 -4.2773 -4.2233 -4.2233 -4.1727 -4.1727 -4.1724 -4.1724 -4.1250 -4.1249 -4.1130 -4.1130 -4.0810 -4.0810 -4.0223 -4.0223 -4.0064 -4.0063 k = 0.0000 0.0000 0.3391 ( 14798 PWs) bands (ev): -12.6418 -12.6418 -12.6241 -12.6241 -12.6175 -12.6175 -12.6037 -12.6037 -4.2775 -4.2775 -4.2735 -4.2735 -4.2223 -4.2223 -4.1726 -4.1726 -4.1712 -4.1712 -4.1265 -4.1265 -4.1145 -4.1145 -4.0864 -4.0863 -4.0258 -4.0258 -4.0084 -4.0083 k = 0.0000 0.0000 0.3673 ( 14806 PWs) bands (ev): -12.6415 -12.6415 -12.6241 -12.6241 -12.6176 -12.6176 -12.6038 -12.6038 -4.2739 -4.2739 -4.2695 -4.2695 -4.2214 -4.2214 -4.1727 -4.1727 -4.1699 -4.1699 -4.1280 -4.1280 -4.1160 -4.1160 -4.0919 -4.0919 -4.0292 -4.0292 -4.0103 -4.0102 k = 0.0000 0.0000 0.3956 ( 14806 PWs) bands (ev): -12.6412 -12.6412 -12.6241 -12.6241 -12.6178 -12.6178 -12.6039 -12.6039 -4.2703 -4.2703 -4.2655 -4.2655 -4.2206 -4.2206 -4.1729 -4.1728 -4.1684 -4.1684 -4.1294 -4.1294 -4.1173 -4.1173 -4.0976 -4.0976 -4.0324 -4.0324 -4.0120 -4.0120 k = 0.0000 0.0000 0.4238 ( 14806 PWs) bands (ev): -12.6408 -12.6408 -12.6240 -12.6240 -12.6179 -12.6179 -12.6040 -12.6040 -4.2668 -4.2668 -4.2614 -4.2614 -4.2200 -4.2200 -4.1732 -4.1732 -4.1668 -4.1667 -4.1308 -4.1307 -4.1186 -4.1186 -4.1033 -4.1033 -4.0355 -4.0354 -4.0135 -4.0134 k = 0.0000 0.0000 0.4521 ( 14802 PWs) bands (ev): -12.6405 -12.6405 -12.6240 -12.6240 -12.6181 -12.6181 -12.6041 -12.6041 -4.2634 -4.2634 -4.2574 -4.2574 -4.2197 -4.2197 -4.1736 -4.1736 -4.1648 -4.1648 -4.1321 -4.1321 -4.1198 -4.1198 -4.1089 -4.1089 -4.0382 -4.0382 -4.0147 -4.0146 k = 0.0000 0.0000 0.4803 ( 14806 PWs) bands (ev): -12.6403 -12.6403 -12.6240 -12.6240 -12.6182 -12.6182 -12.6042 -12.6042 -4.2603 -4.2603 -4.2536 -4.2536 -4.2195 -4.2195 -4.1742 -4.1742 -4.1627 -4.1627 -4.1334 -4.1334 -4.1208 -4.1208 -4.1142 -4.1142 -4.0406 -4.0406 -4.0158 -4.0158 k = 0.0000 0.0000 0.5086 ( 14798 PWs) bands (ev): -12.6401 -12.6401 -12.6240 -12.6240 -12.6183 -12.6183 -12.6043 -12.6043 -4.2576 -4.2576 -4.2500 -4.2500 -4.2197 -4.2197 -4.1748 -4.1748 -4.1602 -4.1602 -4.1347 -4.1347 -4.1216 -4.1216 -4.1191 -4.1191 -4.0426 -4.0426 -4.0165 -4.0165 k = 0.0000 0.0000 0.5369 ( 14778 PWs) bands (ev): -12.6399 -12.6399 -12.6240 -12.6240 -12.6184 -12.6184 -12.6043 -12.6043 -4.2553 -4.2553 -4.2469 -4.2469 -4.2201 -4.2201 -4.1753 -4.1753 -4.1575 -4.1575 -4.1364 -4.1364 -4.1233 -4.1233 -4.1223 -4.1223 -4.0442 -4.0442 -4.0171 -4.0170 k = 0.0000 0.0000 0.5651 ( 14754 PWs) bands (ev): -12.6397 -12.6397 -12.6240 -12.6240 -12.6185 -12.6185 -12.6044 -12.6044 -4.2536 -4.2536 -4.2444 -4.2444 -4.2206 -4.2206 -4.1758 -4.1758 -4.1545 -4.1545 -4.1386 -4.1386 -4.1263 -4.1263 -4.1228 -4.1228 -4.0454 -4.0453 -4.0174 -4.0173 k = 0.0000 0.0000 0.5934 ( 14758 PWs) bands (ev): -12.6396 -12.6396 -12.6240 -12.6240 -12.6185 -12.6185 -12.6044 -12.6044 -4.2525 -4.2525 -4.2427 -4.2427 -4.2210 -4.2210 -4.1761 -4.1761 -4.1517 -4.1517 -4.1411 -4.1411 -4.1280 -4.1280 -4.1231 -4.1231 -4.0461 -4.0461 -4.0176 -4.0176 k = 0.0000 0.0000 0.6216 ( 14794 PWs) bands (ev): -12.6396 -12.6396 -12.6240 -12.6240 -12.6185 -12.6185 -12.6044 -12.6044 -4.2521 -4.2521 -4.2421 -4.2421 -4.2212 -4.2212 -4.1762 -4.1762 -4.1503 -4.1503 -4.1424 -4.1424 -4.1285 -4.1285 -4.1232 -4.1232 -4.0463 -4.0463 -4.0177 -4.0176 k = 0.0000 0.0000 0.6216 ( 14794 PWs) bands (ev): -12.6396 -12.6396 -12.6240 -12.6240 -12.6185 -12.6185 -12.6044 -12.6044 -4.2521 -4.2521 -4.2421 -4.2421 -4.2212 -4.2212 -4.1762 -4.1762 -4.1503 -4.1503 -4.1424 -4.1424 -4.1285 -4.1285 -4.1232 -4.1232 -4.0463 -4.0463 -4.0176 -4.0175 k = 0.0000 0.0278 0.6216 ( 14782 PWs) bands (ev): -12.6396 -12.6396 -12.6240 -12.6240 -12.6185 -12.6185 -12.6044 -12.6044 -4.2522 -4.2522 -4.2423 -4.2423 -4.2213 -4.2213 -4.1767 -4.1767 -4.1509 -4.1509 -4.1432 -4.1432 -4.1277 -4.1277 -4.1222 -4.1222 -4.0461 -4.0460 -4.0176 -4.0175 k = 0.0000 0.0556 0.6216 ( 14784 PWs) bands (ev): -12.6395 -12.6395 -12.6240 -12.6240 -12.6185 -12.6185 -12.6045 -12.6045 -4.2525 -4.2525 -4.2426 -4.2426 -4.2218 -4.2218 -4.1782 -4.1782 -4.1526 -4.1526 -4.1455 -4.1455 -4.1250 -4.1250 -4.1195 -4.1195 -4.0454 -4.0453 -4.0173 -4.0173 k = 0.0000 0.0833 0.6216 ( 14790 PWs) bands (ev): -12.6393 -12.6393 -12.6240 -12.6240 -12.6185 -12.6185 -12.6047 -12.6047 -4.2530 -4.2530 -4.2430 -4.2430 -4.2226 -4.2226 -4.1804 -4.1804 -4.1549 -4.1549 -4.1493 -4.1493 -4.1207 -4.1207 -4.1157 -4.1157 -4.0444 -4.0443 -4.0170 -4.0169 k = 0.0000 0.1111 0.6216 ( 14814 PWs) bands (ev): -12.6391 -12.6391 -12.6241 -12.6241 -12.6184 -12.6184 -12.6049 -12.6049 -4.2538 -4.2538 -4.2434 -4.2434 -4.2236 -4.2236 -4.1829 -4.1829 -4.1577 -4.1577 -4.1543 -4.1543 -4.1155 -4.1155 -4.1108 -4.1108 -4.0432 -4.0432 -4.0167 -4.0166 k = 0.0000 0.1389 0.6216 ( 14798 PWs) bands (ev): -12.6388 -12.6388 -12.6242 -12.6242 -12.6183 -12.6183 -12.6051 -12.6051 -4.2548 -4.2548 -4.2436 -4.2436 -4.2247 -4.2247 -4.1856 -4.1856 -4.1609 -4.1609 -4.1599 -4.1598 -4.1097 -4.1097 -4.1051 -4.1051 -4.0419 -4.0419 -4.0163 -4.0162 k = 0.0000 0.1667 0.6216 ( 14796 PWs) bands (ev): -12.6385 -12.6385 -12.6244 -12.6244 -12.6182 -12.6182 -12.6055 -12.6055 -4.2560 -4.2560 -4.2436 -4.2436 -4.2259 -4.2259 -4.1882 -4.1882 -4.1667 -4.1667 -4.1638 -4.1638 -4.1036 -4.1036 -4.0988 -4.0988 -4.0406 -4.0406 -4.0163 -4.0163 k = 0.0000 0.1944 0.6216 ( 14804 PWs) bands (ev): -12.6380 -12.6380 -12.6247 -12.6247 -12.6180 -12.6180 -12.6058 -12.6058 -4.2572 -4.2572 -4.2435 -4.2435 -4.2271 -4.2271 -4.1908 -4.1908 -4.1736 -4.1736 -4.1673 -4.1673 -4.0972 -4.0972 -4.0920 -4.0920 -4.0394 -4.0394 -4.0164 -4.0164 k = 0.0000 0.2222 0.6216 ( 14806 PWs) bands (ev): -12.6376 -12.6376 -12.6250 -12.6250 -12.6177 -12.6177 -12.6063 -12.6063 -4.2583 -4.2583 -4.2433 -4.2433 -4.2281 -4.2281 -4.1934 -4.1934 -4.1807 -4.1807 -4.1709 -4.1709 -4.0906 -4.0906 -4.0849 -4.0849 -4.0383 -4.0383 -4.0167 -4.0166 k = 0.0000 0.2500 0.6216 ( 14796 PWs) bands (ev): -12.6371 -12.6371 -12.6254 -12.6254 -12.6174 -12.6174 -12.6067 -12.6067 -4.2591 -4.2591 -4.2432 -4.2432 -4.2288 -4.2288 -4.1958 -4.1958 -4.1880 -4.1880 -4.1745 -4.1744 -4.0841 -4.0841 -4.0778 -4.0778 -4.0373 -4.0373 -4.0171 -4.0170 k = 0.0000 0.2778 0.6216 ( 14794 PWs) bands (ev): -12.6365 -12.6365 -12.6258 -12.6258 -12.6170 -12.6170 -12.6072 -12.6072 -4.2596 -4.2596 -4.2430 -4.2430 -4.2294 -4.2294 -4.1980 -4.1980 -4.1953 -4.1953 -4.1779 -4.1779 -4.0776 -4.0776 -4.0706 -4.0706 -4.0364 -4.0364 -4.0175 -4.0174 k = 0.0000 0.3056 0.6216 ( 14790 PWs) bands (ev): -12.6359 -12.6359 -12.6263 -12.6263 -12.6165 -12.6165 -12.6078 -12.6078 -4.2596 -4.2596 -4.2429 -4.2429 -4.2298 -4.2298 -4.2025 -4.2025 -4.2000 -4.2000 -4.1813 -4.1813 -4.0714 -4.0714 -4.0635 -4.0635 -4.0357 -4.0357 -4.0179 -4.0179 k = 0.0000 0.3333 0.6216 ( 14790 PWs) bands (ev): -12.6353 -12.6353 -12.6269 -12.6269 -12.6160 -12.6160 -12.6084 -12.6084 -4.2591 -4.2591 -4.2427 -4.2427 -4.2303 -4.2303 -4.2094 -4.2094 -4.2016 -4.2016 -4.1845 -4.1845 -4.0655 -4.0655 -4.0566 -4.0566 -4.0352 -4.0352 -4.0180 -4.0180 k = 0.0000 0.3611 0.6216 ( 14786 PWs) bands (ev): -12.6346 -12.6346 -12.6275 -12.6275 -12.6155 -12.6155 -12.6090 -12.6090 -4.2581 -4.2580 -4.2424 -4.2424 -4.2308 -4.2308 -4.2162 -4.2162 -4.2027 -4.2027 -4.1875 -4.1875 -4.0600 -4.0600 -4.0500 -4.0500 -4.0350 -4.0350 -4.0179 -4.0178 k = 0.0000 0.3889 0.6216 ( 14784 PWs) bands (ev): -12.6339 -12.6339 -12.6281 -12.6281 -12.6149 -12.6149 -12.6096 -12.6096 -4.2565 -4.2565 -4.2419 -4.2419 -4.2317 -4.2317 -4.2225 -4.2225 -4.2032 -4.2032 -4.1903 -4.1903 -4.0551 -4.0551 -4.0437 -4.0437 -4.0353 -4.0353 -4.0176 -4.0176 k = 0.0000 0.4167 0.6216 ( 14788 PWs) bands (ev): -12.6332 -12.6332 -12.6288 -12.6288 -12.6143 -12.6143 -12.6103 -12.6103 -4.2543 -4.2543 -4.2413 -4.2413 -4.2328 -4.2328 -4.2284 -4.2284 -4.2031 -4.2031 -4.1930 -4.1930 -4.0507 -4.0507 -4.0379 -4.0379 -4.0358 -4.0358 -4.0172 -4.0171 k = 0.0000 0.4444 0.6216 ( 14804 PWs) bands (ev): -12.6325 -12.6325 -12.6295 -12.6295 -12.6136 -12.6136 -12.6109 -12.6109 -4.2515 -4.2515 -4.2406 -4.2406 -4.2341 -4.2341 -4.2336 -4.2336 -4.2024 -4.2024 -4.1954 -4.1954 -4.0470 -4.0470 -4.0374 -4.0374 -4.0321 -4.0321 -4.0177 -4.0176 k = 0.0000 0.4722 0.6216 ( 14790 PWs) bands (ev): -12.6317 -12.6317 -12.6302 -12.6302 -12.6130 -12.6130 -12.6116 -12.6116 -4.2482 -4.2482 -4.2411 -4.2411 -4.2370 -4.2370 -4.2355 -4.2355 -4.2012 -4.2012 -4.1976 -4.1976 -4.0438 -4.0438 -4.0390 -4.0390 -4.0272 -4.0272 -4.0197 -4.0196 k = 0.0000 0.5000 0.6216 ( 14792 PWs) bands (ev): -12.6310 -12.6310 -12.6310 -12.6310 -12.6123 -12.6123 -12.6123 -12.6123 -4.2445 -4.2445 -4.2445 -4.2445 -4.2367 -4.2367 -4.2367 -4.2367 -4.1995 -4.1995 -4.1995 -4.1995 -4.0412 -4.0412 -4.0412 -4.0412 -4.0230 -4.0230 -4.0230 -4.0230 k = 0.0000 0.5000 0.6216 ( 14792 PWs) bands (ev): -12.6310 -12.6310 -12.6310 -12.6310 -12.6123 -12.6123 -12.6123 -12.6123 -4.2445 -4.2445 -4.2445 -4.2445 -4.2367 -4.2367 -4.2367 -4.2367 -4.1995 -4.1995 -4.1995 -4.1995 -4.0412 -4.0412 -4.0412 -4.0412 -4.0230 -4.0230 -4.0230 -4.0230 k = 0.0278 0.5000 0.6216 ( 14796 PWs) bands (ev): -12.6310 -12.6310 -12.6310 -12.6310 -12.6123 -12.6123 -12.6123 -12.6123 -4.2481 -4.2481 -4.2459 -4.2459 -4.2365 -4.2365 -4.2338 -4.2338 -4.1989 -4.1989 -4.1985 -4.1985 -4.0421 -4.0421 -4.0409 -4.0409 -4.0243 -4.0243 -4.0213 -4.0213 k = 0.0556 0.5000 0.6216 ( 14804 PWs) bands (ev): -12.6309 -12.6309 -12.6309 -12.6309 -12.6124 -12.6124 -12.6124 -12.6124 -4.2532 -4.2532 -4.2508 -4.2508 -4.2346 -4.2346 -4.2315 -4.2315 -4.1963 -4.1963 -4.1957 -4.1957 -4.0434 -4.0434 -4.0413 -4.0412 -4.0251 -4.0250 -4.0195 -4.0194 k = 0.0833 0.5000 0.6216 ( 14804 PWs) bands (ev): -12.6307 -12.6307 -12.6307 -12.6307 -12.6125 -12.6125 -12.6125 -12.6125 -4.2587 -4.2587 -4.2564 -4.2564 -4.2337 -4.2337 -4.2307 -4.2307 -4.1919 -4.1919 -4.1914 -4.1914 -4.0450 -4.0450 -4.0424 -4.0424 -4.0252 -4.0251 -4.0179 -4.0178 k = 0.1111 0.5000 0.6216 ( 14800 PWs) bands (ev): -12.6305 -12.6305 -12.6305 -12.6305 -12.6127 -12.6127 -12.6127 -12.6127 -4.2641 -4.2641 -4.2620 -4.2620 -4.2343 -4.2343 -4.2315 -4.2315 -4.1860 -4.1860 -4.1858 -4.1858 -4.0469 -4.0469 -4.0442 -4.0442 -4.0247 -4.0247 -4.0166 -4.0166 k = 0.1389 0.5000 0.6216 ( 14808 PWs) bands (ev): -12.6303 -12.6303 -12.6303 -12.6303 -12.6130 -12.6130 -12.6130 -12.6130 -4.2693 -4.2693 -4.2673 -4.2673 -4.2361 -4.2361 -4.2336 -4.2336 -4.1792 -4.1792 -4.1792 -4.1792 -4.0489 -4.0489 -4.0464 -4.0463 -4.0238 -4.0238 -4.0153 -4.0152 k = 0.1667 0.5000 0.6216 ( 14796 PWs) bands (ev): -12.6300 -12.6300 -12.6300 -12.6300 -12.6133 -12.6133 -12.6133 -12.6133 -4.2741 -4.2741 -4.2723 -4.2723 -4.2388 -4.2388 -4.2365 -4.2365 -4.1720 -4.1720 -4.1718 -4.1718 -4.0511 -4.0511 -4.0488 -4.0488 -4.0226 -4.0226 -4.0142 -4.0142 k = 0.1944 0.5000 0.6216 ( 14784 PWs) bands (ev): -12.6297 -12.6297 -12.6297 -12.6297 -12.6136 -12.6136 -12.6136 -12.6136 -4.2785 -4.2785 -4.2768 -4.2768 -4.2421 -4.2421 -4.2402 -4.2402 -4.1645 -4.1645 -4.1641 -4.1641 -4.0534 -4.0534 -4.0514 -4.0514 -4.0212 -4.0211 -4.0130 -4.0129 k = 0.2222 0.5000 0.6216 ( 14788 PWs) bands (ev): -12.6293 -12.6293 -12.6293 -12.6293 -12.6140 -12.6140 -12.6140 -12.6140 -4.2824 -4.2824 -4.2808 -4.2808 -4.2460 -4.2460 -4.2442 -4.2442 -4.1568 -4.1568 -4.1563 -4.1563 -4.0558 -4.0558 -4.0541 -4.0541 -4.0196 -4.0196 -4.0118 -4.0117 k = 0.2500 0.5000 0.6216 ( 14756 PWs) bands (ev): -12.6289 -12.6289 -12.6289 -12.6289 -12.6144 -12.6144 -12.6144 -12.6144 -4.2858 -4.2858 -4.2842 -4.2842 -4.2502 -4.2502 -4.2485 -4.2485 -4.1492 -4.1492 -4.1485 -4.1485 -4.0583 -4.0583 -4.0570 -4.0570 -4.0178 -4.0178 -4.0104 -4.0103 k = 0.2778 0.5000 0.6216 ( 14752 PWs) bands (ev): -12.6285 -12.6285 -12.6285 -12.6285 -12.6148 -12.6148 -12.6148 -12.6148 -4.2886 -4.2886 -4.2871 -4.2871 -4.2546 -4.2546 -4.2530 -4.2530 -4.1416 -4.1416 -4.1408 -4.1408 -4.0610 -4.0610 -4.0600 -4.0599 -4.0160 -4.0159 -4.0089 -4.0088 k = 0.3056 0.5000 0.6216 ( 14756 PWs) bands (ev): -12.6280 -12.6280 -12.6280 -12.6280 -12.6152 -12.6152 -12.6152 -12.6152 -4.2908 -4.2908 -4.2894 -4.2894 -4.2590 -4.2590 -4.2575 -4.2575 -4.1342 -4.1342 -4.1334 -4.1334 -4.0639 -4.0639 -4.0631 -4.0631 -4.0140 -4.0140 -4.0074 -4.0074 k = 0.3333 0.5000 0.6216 ( 14752 PWs) bands (ev): -12.6276 -12.6276 -12.6276 -12.6276 -12.6157 -12.6157 -12.6157 -12.6157 -4.2924 -4.2924 -4.2911 -4.2911 -4.2633 -4.2633 -4.2620 -4.2620 -4.1271 -4.1271 -4.1262 -4.1262 -4.0669 -4.0669 -4.0664 -4.0664 -4.0120 -4.0120 -4.0058 -4.0058 k = 0.3611 0.5000 0.6216 ( 14764 PWs) bands (ev): -12.6272 -12.6272 -12.6272 -12.6272 -12.6161 -12.6161 -12.6161 -12.6161 -4.2935 -4.2935 -4.2923 -4.2923 -4.2674 -4.2674 -4.2662 -4.2662 -4.1203 -4.1203 -4.1194 -4.1194 -4.0701 -4.0701 -4.0698 -4.0698 -4.0100 -4.0099 -4.0043 -4.0041 k = 0.3889 0.5000 0.6216 ( 14752 PWs) bands (ev): -12.6268 -12.6268 -12.6268 -12.6268 -12.6165 -12.6165 -12.6165 -12.6165 -4.2940 -4.2940 -4.2929 -4.2929 -4.2712 -4.2712 -4.2701 -4.2701 -4.1138 -4.1138 -4.1129 -4.1129 -4.0735 -4.0735 -4.0735 -4.0735 -4.0080 -4.0080 -4.0030 -4.0030 k = 0.4167 0.5000 0.6216 ( 14736 PWs) bands (ev): -12.6264 -12.6264 -12.6264 -12.6264 -12.6169 -12.6169 -12.6169 -12.6169 -4.2941 -4.2941 -4.2931 -4.2931 -4.2746 -4.2746 -4.2736 -4.2736 -4.1077 -4.1077 -4.1068 -4.1068 -4.0773 -4.0773 -4.0772 -4.0772 -4.0061 -4.0061 -4.0020 -4.0020 k = 0.4444 0.5000 0.6216 ( 14716 PWs) bands (ev): -12.6262 -12.6262 -12.6262 -12.6262 -12.6171 -12.6171 -12.6171 -12.6171 -4.2938 -4.2938 -4.2930 -4.2930 -4.2772 -4.2772 -4.2764 -4.2764 -4.1019 -4.1019 -4.1012 -4.1012 -4.0814 -4.0814 -4.0811 -4.0811 -4.0044 -4.0044 -4.0014 -4.0014 k = 0.4722 0.5000 0.6216 ( 14724 PWs) bands (ev): -12.6260 -12.6260 -12.6260 -12.6260 -12.6173 -12.6173 -12.6173 -12.6173 -4.2933 -4.2933 -4.2929 -4.2929 -4.2789 -4.2789 -4.2784 -4.2784 -4.0968 -4.0968 -4.0961 -4.0961 -4.0855 -4.0855 -4.0851 -4.0851 -4.0030 -4.0030 -4.0014 -4.0013 k = 0.5000 0.5000 0.6216 ( 14712 PWs) bands (ev): -12.6259 -12.6259 -12.6259 -12.6259 -12.6174 -12.6174 -12.6174 -12.6174 -4.2929 -4.2929 -4.2929 -4.2929 -4.2793 -4.2793 -4.2793 -4.2793 -4.0934 -4.0934 -4.0934 -4.0934 -4.0880 -4.0880 -4.0880 -4.0880 -4.0019 -4.0019 -4.0018 -4.0017 k = 0.5000 0.5000 0.6216 ( 14712 PWs) bands (ev): -12.6259 -12.6259 -12.6259 -12.6259 -12.6174 -12.6174 -12.6174 -12.6174 -4.2929 -4.2929 -4.2929 -4.2929 -4.2793 -4.2793 -4.2793 -4.2793 -4.0934 -4.0934 -4.0934 -4.0934 -4.0880 -4.0880 -4.0880 -4.0880 -4.0019 -4.0019 -4.0019 -4.0019 k = 0.4800 0.4800 0.6216 ( 14726 PWs) bands (ev): -12.6261 -12.6261 -12.6259 -12.6259 -12.6174 -12.6174 -12.6172 -12.6172 -4.2936 -4.2936 -4.2925 -4.2925 -4.2791 -4.2791 -4.2781 -4.2781 -4.0984 -4.0984 -4.0937 -4.0937 -4.0881 -4.0881 -4.0834 -4.0834 -4.0031 -4.0031 -4.0013 -4.0013 k = 0.4600 0.4600 0.6216 ( 14734 PWs) bands (ev): -12.6264 -12.6264 -12.6259 -12.6259 -12.6174 -12.6174 -12.6169 -12.6169 -4.2950 -4.2950 -4.2915 -4.2915 -4.2784 -4.2784 -4.2753 -4.2753 -4.1055 -4.1055 -4.0947 -4.0947 -4.0883 -4.0883 -4.0771 -4.0771 -4.0049 -4.0049 -4.0010 -4.0010 k = 0.4400 0.4400 0.6216 ( 14746 PWs) bands (ev): -12.6270 -12.6270 -12.6259 -12.6259 -12.6174 -12.6174 -12.6163 -12.6163 -4.2965 -4.2965 -4.2899 -4.2899 -4.2772 -4.2772 -4.2714 -4.2714 -4.1131 -4.1131 -4.0963 -4.0963 -4.0887 -4.0887 -4.0711 -4.0711 -4.0073 -4.0073 -4.0008 -4.0007 k = 0.4200 0.4200 0.6216 ( 14744 PWs) bands (ev): -12.6277 -12.6277 -12.6258 -12.6258 -12.6174 -12.6174 -12.6157 -12.6157 -4.2977 -4.2977 -4.2876 -4.2876 -4.2755 -4.2755 -4.2667 -4.2667 -4.1209 -4.1209 -4.0984 -4.0984 -4.0893 -4.0893 -4.0654 -4.0654 -4.0104 -4.0104 -4.0008 -4.0008 k = 0.4000 0.4000 0.6216 ( 14748 PWs) bands (ev): -12.6285 -12.6285 -12.6257 -12.6257 -12.6175 -12.6175 -12.6149 -12.6149 -4.2986 -4.2986 -4.2847 -4.2847 -4.2733 -4.2733 -4.2616 -4.2616 -4.1288 -4.1288 -4.1011 -4.1011 -4.0900 -4.0900 -4.0600 -4.0600 -4.0140 -4.0140 -4.0009 -4.0008 k = 0.3800 0.3800 0.6216 ( 14748 PWs) bands (ev): -12.6293 -12.6293 -12.6257 -12.6257 -12.6175 -12.6175 -12.6141 -12.6141 -4.2990 -4.2990 -4.2814 -4.2814 -4.2706 -4.2706 -4.2561 -4.2561 -4.1368 -4.1368 -4.1041 -4.1041 -4.0909 -4.0909 -4.0551 -4.0551 -4.0180 -4.0180 -4.0012 -4.0012 k = 0.3600 0.3600 0.6216 ( 14754 PWs) bands (ev): -12.6301 -12.6301 -12.6256 -12.6256 -12.6176 -12.6176 -12.6133 -12.6133 -4.2988 -4.2988 -4.2777 -4.2777 -4.2673 -4.2673 -4.2503 -4.2503 -4.1449 -4.1449 -4.1075 -4.1075 -4.0919 -4.0919 -4.0507 -4.0507 -4.0224 -4.0224 -4.0017 -4.0017 k = 0.3400 0.3400 0.6216 ( 14782 PWs) bands (ev): -12.6310 -12.6310 -12.6255 -12.6255 -12.6176 -12.6176 -12.6125 -12.6125 -4.2982 -4.2982 -4.2736 -4.2736 -4.2634 -4.2634 -4.2443 -4.2443 -4.1529 -4.1529 -4.1111 -4.1111 -4.0931 -4.0931 -4.0468 -4.0468 -4.0271 -4.0271 -4.0025 -4.0024 k = 0.3200 0.3200 0.6216 ( 14798 PWs) bands (ev): -12.6318 -12.6318 -12.6254 -12.6254 -12.6177 -12.6177 -12.6117 -12.6117 -4.2970 -4.2970 -4.2695 -4.2695 -4.2589 -4.2589 -4.2382 -4.2382 -4.1607 -4.1607 -4.1148 -4.1148 -4.0945 -4.0945 -4.0438 -4.0438 -4.0317 -4.0317 -4.0037 -4.0037 k = 0.3000 0.3000 0.6216 ( 14806 PWs) bands (ev): -12.6327 -12.6327 -12.6252 -12.6252 -12.6178 -12.6178 -12.6109 -12.6109 -4.2953 -4.2953 -4.2653 -4.2653 -4.2537 -4.2537 -4.2322 -4.2322 -4.1683 -4.1683 -4.1187 -4.1186 -4.0960 -4.0960 -4.0431 -4.0431 -4.0349 -4.0349 -4.0051 -4.0050 k = 0.2800 0.2800 0.6216 ( 14806 PWs) bands (ev): -12.6335 -12.6335 -12.6251 -12.6251 -12.6178 -12.6178 -12.6101 -12.6101 -4.2931 -4.2931 -4.2610 -4.2610 -4.2480 -4.2480 -4.2263 -4.2263 -4.1753 -4.1753 -4.1225 -4.1225 -4.0976 -4.0976 -4.0466 -4.0466 -4.0347 -4.0347 -4.0067 -4.0067 k = 0.2600 0.2600 0.6216 ( 14806 PWs) bands (ev): -12.6342 -12.6342 -12.6250 -12.6250 -12.6179 -12.6179 -12.6094 -12.6094 -4.2904 -4.2904 -4.2568 -4.2568 -4.2419 -4.2419 -4.2210 -4.2210 -4.1816 -4.1816 -4.1262 -4.1262 -4.0994 -4.0994 -4.0521 -4.0520 -4.0334 -4.0334 -4.0083 -4.0082 k = 0.2400 0.2400 0.6216 ( 14814 PWs) bands (ev): -12.6350 -12.6350 -12.6249 -12.6249 -12.6180 -12.6180 -12.6087 -12.6087 -4.2873 -4.2873 -4.2527 -4.2527 -4.2354 -4.2354 -4.2169 -4.2169 -4.1863 -4.1863 -4.1299 -4.1299 -4.1013 -4.1013 -4.0582 -4.0582 -4.0324 -4.0324 -4.0097 -4.0097 k = 0.2200 0.2200 0.6216 ( 14794 PWs) bands (ev): -12.6357 -12.6357 -12.6248 -12.6248 -12.6181 -12.6181 -12.6080 -12.6080 -4.2839 -4.2839 -4.2487 -4.2487 -4.2287 -4.2287 -4.2152 -4.2151 -4.1884 -4.1884 -4.1332 -4.1332 -4.1033 -4.1033 -4.0646 -4.0646 -4.0320 -4.0320 -4.0108 -4.0107 k = 0.2000 0.2000 0.6216 ( 14798 PWs) bands (ev): -12.6363 -12.6363 -12.6246 -12.6246 -12.6181 -12.6181 -12.6074 -12.6074 -4.2801 -4.2801 -4.2448 -4.2448 -4.2219 -4.2219 -4.2163 -4.2163 -4.1873 -4.1873 -4.1363 -4.1363 -4.1055 -4.1055 -4.0712 -4.0712 -4.0324 -4.0324 -4.0117 -4.0117 k = 0.1800 0.1800 0.6216 ( 14798 PWs) bands (ev): -12.6369 -12.6369 -12.6245 -12.6245 -12.6182 -12.6182 -12.6069 -12.6069 -4.2761 -4.2761 -4.2414 -4.2414 -4.2194 -4.2194 -4.2149 -4.2149 -4.1837 -4.1837 -4.1391 -4.1391 -4.1079 -4.1079 -4.0779 -4.0779 -4.0334 -4.0334 -4.0124 -4.0124 k = 0.1600 0.1600 0.6216 ( 14790 PWs) bands (ev): -12.6375 -12.6375 -12.6244 -12.6244 -12.6183 -12.6183 -12.6064 -12.6064 -4.2719 -4.2719 -4.2385 -4.2385 -4.2228 -4.2228 -4.2083 -4.2083 -4.1791 -4.1791 -4.1414 -4.1414 -4.1103 -4.1103 -4.0846 -4.0846 -4.0350 -4.0350 -4.0130 -4.0130 k = 0.1400 0.1400 0.6216 ( 14786 PWs) bands (ev): -12.6380 -12.6380 -12.6243 -12.6243 -12.6183 -12.6183 -12.6059 -12.6059 -4.2677 -4.2677 -4.2369 -4.2369 -4.2254 -4.2254 -4.2018 -4.2018 -4.1741 -4.1741 -4.1433 -4.1433 -4.1129 -4.1129 -4.0912 -4.0912 -4.0368 -4.0368 -4.0136 -4.0135 k = 0.1200 0.1200 0.6216 ( 14776 PWs) bands (ev): -12.6384 -12.6384 -12.6242 -12.6242 -12.6184 -12.6184 -12.6055 -12.6055 -4.2635 -4.2635 -4.2372 -4.2372 -4.2260 -4.2260 -4.1957 -4.1957 -4.1691 -4.1691 -4.1448 -4.1447 -4.1156 -4.1156 -4.0976 -4.0976 -4.0388 -4.0388 -4.0145 -4.0143 k = 0.1000 0.1000 0.6216 ( 14784 PWs) bands (ev): -12.6388 -12.6388 -12.6241 -12.6241 -12.6184 -12.6184 -12.6052 -12.6052 -4.2597 -4.2597 -4.2389 -4.2389 -4.2251 -4.2251 -4.1902 -4.1902 -4.1643 -4.1643 -4.1456 -4.1456 -4.1183 -4.1183 -4.1038 -4.1038 -4.0407 -4.0407 -4.0154 -4.0153 k = 0.0800 0.0800 0.6216 ( 14796 PWs) bands (ev): -12.6391 -12.6391 -12.6241 -12.6241 -12.6185 -12.6185 -12.6049 -12.6049 -4.2565 -4.2565 -4.2407 -4.2407 -4.2239 -4.2239 -4.1853 -4.1853 -4.1599 -4.1599 -4.1459 -4.1459 -4.1210 -4.1209 -4.1096 -4.1096 -4.0426 -4.0425 -4.0162 -4.0160 k = 0.0600 0.0600 0.6216 ( 14790 PWs) bands (ev): -12.6393 -12.6393 -12.6240 -12.6240 -12.6185 -12.6185 -12.6047 -12.6047 -4.2541 -4.2541 -4.2420 -4.2420 -4.2227 -4.2227 -4.1814 -4.1814 -4.1561 -4.1561 -4.1455 -4.1455 -4.1235 -4.1235 -4.1148 -4.1148 -4.0441 -4.0441 -4.0168 -4.0166 k = 0.0400 0.0400 0.6216 ( 14790 PWs) bands (ev): -12.6395 -12.6395 -12.6240 -12.6240 -12.6185 -12.6185 -12.6045 -12.6045 -4.2527 -4.2527 -4.2424 -4.2424 -4.2219 -4.2219 -4.1785 -4.1785 -4.1530 -4.1530 -4.1444 -4.1444 -4.1259 -4.1259 -4.1192 -4.1192 -4.0453 -4.0453 -4.0173 -4.0173 k = 0.0200 0.0200 0.6216 ( 14782 PWs) bands (ev): -12.6396 -12.6396 -12.6240 -12.6240 -12.6185 -12.6185 -12.6044 -12.6044 -4.2522 -4.2522 -4.2422 -4.2422 -4.2213 -4.2213 -4.1768 -4.1768 -4.1510 -4.1510 -4.1431 -4.1431 -4.1277 -4.1277 -4.1221 -4.1221 -4.0461 -4.0460 -4.0175 -4.0175 k = 0.0000 0.0000 0.6216 ( 14794 PWs) bands (ev): -12.6396 -12.6396 -12.6240 -12.6240 -12.6185 -12.6185 -12.6044 -12.6044 -4.2521 -4.2521 -4.2421 -4.2421 -4.2212 -4.2212 -4.1762 -4.1762 -4.1503 -4.1503 -4.1424 -4.1424 -4.1285 -4.1285 -4.1232 -4.1232 -4.0463 -4.0463 -4.0177 -4.0177 k = 0.0000 0.5000-0.0000 ( 14756 PWs) bands (ev): -12.6330 -12.6330 -12.6330 -12.6330 -12.6109 -12.6109 -12.6109 -12.6109 -4.2548 -4.2548 -4.2548 -4.2548 -4.1906 -4.1906 -4.1906 -4.1906 -4.1868 -4.1868 -4.1868 -4.1868 -4.0510 -4.0510 -4.0510 -4.0510 -4.0435 -4.0435 -4.0435 -4.0435 k = 0.0000 0.5000 0.0283 ( 14770 PWs) bands (ev): -12.6330 -12.6330 -12.6330 -12.6330 -12.6109 -12.6109 -12.6109 -12.6109 -4.2547 -4.2547 -4.2547 -4.2547 -4.1912 -4.1912 -4.1912 -4.1912 -4.1867 -4.1867 -4.1867 -4.1867 -4.0508 -4.0508 -4.0508 -4.0508 -4.0434 -4.0434 -4.0434 -4.0434 k = 0.0000 0.5000 0.0565 ( 14766 PWs) bands (ev): -12.6330 -12.6330 -12.6330 -12.6330 -12.6109 -12.6109 -12.6109 -12.6109 -4.2544 -4.2544 -4.2544 -4.2544 -4.1926 -4.1926 -4.1926 -4.1926 -4.1866 -4.1866 -4.1866 -4.1866 -4.0503 -4.0503 -4.0503 -4.0503 -4.0432 -4.0432 -4.0432 -4.0432 k = 0.0000 0.5000 0.0848 ( 14758 PWs) bands (ev): -12.6329 -12.6329 -12.6329 -12.6329 -12.6110 -12.6110 -12.6110 -12.6110 -4.2539 -4.2539 -4.2539 -4.2539 -4.1946 -4.1946 -4.1946 -4.1946 -4.1867 -4.1867 -4.1867 -4.1867 -4.0495 -4.0495 -4.0495 -4.0495 -4.0427 -4.0427 -4.0427 -4.0427 k = 0.0000 0.5000 0.1130 ( 14756 PWs) bands (ev): -12.6329 -12.6329 -12.6329 -12.6329 -12.6110 -12.6110 -12.6110 -12.6110 -4.2531 -4.2531 -4.2531 -4.2531 -4.1970 -4.1970 -4.1970 -4.1970 -4.1871 -4.1871 -4.1871 -4.1871 -4.0485 -4.0485 -4.0485 -4.0485 -4.0421 -4.0421 -4.0421 -4.0421 k = 0.0000 0.5000 0.1413 ( 14758 PWs) bands (ev): -12.6328 -12.6328 -12.6328 -12.6328 -12.6111 -12.6111 -12.6111 -12.6111 -4.2523 -4.2523 -4.2522 -4.2522 -4.1996 -4.1996 -4.1996 -4.1996 -4.1879 -4.1879 -4.1879 -4.1879 -4.0473 -4.0473 -4.0473 -4.0473 -4.0414 -4.0414 -4.0414 -4.0414 k = 0.0000 0.5000 0.1695 ( 14778 PWs) bands (ev): -12.6327 -12.6327 -12.6327 -12.6327 -12.6111 -12.6111 -12.6111 -12.6111 -4.2512 -4.2512 -4.2512 -4.2512 -4.2026 -4.2026 -4.2026 -4.2026 -4.1890 -4.1890 -4.1890 -4.1890 -4.0459 -4.0459 -4.0459 -4.0459 -4.0406 -4.0406 -4.0406 -4.0406 k = 0.0000 0.5000 0.1978 ( 14764 PWs) bands (ev): -12.6326 -12.6326 -12.6326 -12.6326 -12.6112 -12.6112 -12.6112 -12.6112 -4.2501 -4.2501 -4.2501 -4.2501 -4.2056 -4.2056 -4.2056 -4.2056 -4.1903 -4.1903 -4.1903 -4.1903 -4.0445 -4.0445 -4.0445 -4.0445 -4.0396 -4.0396 -4.0396 -4.0396 k = 0.0000 0.5000 0.2260 ( 14762 PWs) bands (ev): -12.6324 -12.6324 -12.6324 -12.6324 -12.6113 -12.6113 -12.6113 -12.6113 -4.2489 -4.2489 -4.2489 -4.2489 -4.2088 -4.2088 -4.2088 -4.2088 -4.1918 -4.1918 -4.1918 -4.1918 -4.0431 -4.0431 -4.0431 -4.0431 -4.0384 -4.0384 -4.0384 -4.0384 k = 0.0000 0.5000 0.2543 ( 14762 PWs) bands (ev): -12.6323 -12.6323 -12.6323 -12.6323 -12.6114 -12.6114 -12.6114 -12.6114 -4.2477 -4.2477 -4.2477 -4.2477 -4.2120 -4.2120 -4.2120 -4.2120 -4.1934 -4.1934 -4.1934 -4.1934 -4.0419 -4.0419 -4.0419 -4.0419 -4.0371 -4.0371 -4.0371 -4.0371 k = 0.0000 0.5000 0.2826 ( 14782 PWs) bands (ev): -12.6322 -12.6322 -12.6322 -12.6322 -12.6115 -12.6115 -12.6115 -12.6115 -4.2465 -4.2465 -4.2465 -4.2465 -4.2151 -4.2151 -4.2151 -4.2151 -4.1949 -4.1949 -4.1949 -4.1949 -4.0408 -4.0408 -4.0408 -4.0408 -4.0357 -4.0357 -4.0357 -4.0357 k = 0.0000 0.5000 0.3108 ( 14768 PWs) bands (ev): -12.6320 -12.6320 -12.6320 -12.6320 -12.6116 -12.6116 -12.6116 -12.6116 -4.2455 -4.2455 -4.2455 -4.2455 -4.2182 -4.2182 -4.2182 -4.2182 -4.1964 -4.1964 -4.1964 -4.1964 -4.0401 -4.0401 -4.0401 -4.0400 -4.0341 -4.0341 -4.0341 -4.0340 k = 0.0000 0.5000 0.3391 ( 14766 PWs) bands (ev): -12.6319 -12.6319 -12.6319 -12.6319 -12.6117 -12.6117 -12.6117 -12.6117 -4.2446 -4.2446 -4.2446 -4.2446 -4.2211 -4.2211 -4.2211 -4.2211 -4.1977 -4.1977 -4.1977 -4.1977 -4.0396 -4.0396 -4.0396 -4.0396 -4.0325 -4.0325 -4.0325 -4.0325 k = 0.0000 0.5000 0.3673 ( 14784 PWs) bands (ev): -12.6317 -12.6317 -12.6317 -12.6317 -12.6118 -12.6118 -12.6118 -12.6118 -4.2439 -4.2439 -4.2439 -4.2439 -4.2238 -4.2238 -4.2238 -4.2238 -4.1988 -4.1988 -4.1988 -4.1988 -4.0393 -4.0393 -4.0393 -4.0393 -4.0309 -4.0309 -4.0309 -4.0309 k = 0.0000 0.5000 0.3956 ( 14794 PWs) bands (ev): -12.6316 -12.6316 -12.6316 -12.6316 -12.6119 -12.6119 -12.6119 -12.6119 -4.2435 -4.2435 -4.2435 -4.2435 -4.2264 -4.2264 -4.2264 -4.2264 -4.1996 -4.1996 -4.1996 -4.1996 -4.0392 -4.0392 -4.0392 -4.0392 -4.0293 -4.0293 -4.0293 -4.0293 k = 0.0000 0.5000 0.4238 ( 14816 PWs) bands (ev): -12.6315 -12.6315 -12.6315 -12.6315 -12.6120 -12.6120 -12.6120 -12.6120 -4.2433 -4.2433 -4.2433 -4.2433 -4.2287 -4.2287 -4.2287 -4.2287 -4.2001 -4.2001 -4.2001 -4.2001 -4.0393 -4.0393 -4.0393 -4.0393 -4.0279 -4.0279 -4.0279 -4.0279 k = 0.0000 0.5000 0.4521 ( 14812 PWs) bands (ev): -12.6314 -12.6314 -12.6314 -12.6314 -12.6120 -12.6120 -12.6120 -12.6120 -4.2434 -4.2434 -4.2434 -4.2434 -4.2307 -4.2307 -4.2307 -4.2307 -4.2003 -4.2003 -4.2003 -4.2003 -4.0395 -4.0395 -4.0395 -4.0395 -4.0267 -4.0267 -4.0267 -4.0267 k = 0.0000 0.5000 0.4803 ( 14806 PWs) bands (ev): -12.6312 -12.6312 -12.6312 -12.6312 -12.6121 -12.6121 -12.6121 -12.6121 -4.2435 -4.2435 -4.2435 -4.2435 -4.2325 -4.2325 -4.2325 -4.2325 -4.2003 -4.2003 -4.2003 -4.2003 -4.0399 -4.0399 -4.0399 -4.0399 -4.0256 -4.0256 -4.0256 -4.0256 k = 0.0000 0.5000 0.5086 ( 14812 PWs) bands (ev): -12.6312 -12.6312 -12.6312 -12.6312 -12.6122 -12.6122 -12.6122 -12.6122 -4.2438 -4.2438 -4.2438 -4.2438 -4.2340 -4.2340 -4.2340 -4.2340 -4.2001 -4.2001 -4.2001 -4.2001 -4.0402 -4.0402 -4.0402 -4.0402 -4.0246 -4.0246 -4.0246 -4.0246 k = 0.0000 0.5000 0.5369 ( 14808 PWs) bands (ev): -12.6311 -12.6311 -12.6311 -12.6311 -12.6122 -12.6122 -12.6122 -12.6122 -4.2440 -4.2440 -4.2440 -4.2440 -4.2352 -4.2352 -4.2352 -4.2352 -4.1999 -4.1999 -4.1999 -4.1999 -4.0406 -4.0406 -4.0406 -4.0406 -4.0239 -4.0239 -4.0239 -4.0239 k = 0.0000 0.5000 0.5651 ( 14802 PWs) bands (ev): -12.6310 -12.6310 -12.6310 -12.6310 -12.6123 -12.6123 -12.6123 -12.6123 -4.2443 -4.2443 -4.2443 -4.2443 -4.2360 -4.2360 -4.2360 -4.2360 -4.1997 -4.1997 -4.1997 -4.1997 -4.0409 -4.0409 -4.0409 -4.0409 -4.0234 -4.0234 -4.0233 -4.0233 k = 0.0000 0.5000 0.5934 ( 14794 PWs) bands (ev): -12.6310 -12.6310 -12.6310 -12.6310 -12.6123 -12.6123 -12.6123 -12.6123 -4.2444 -4.2444 -4.2444 -4.2444 -4.2365 -4.2365 -4.2365 -4.2365 -4.1996 -4.1996 -4.1996 -4.1996 -4.0411 -4.0411 -4.0411 -4.0411 -4.0231 -4.0231 -4.0231 -4.0231 k = 0.0000 0.5000 0.6216 ( 14792 PWs) bands (ev): -12.6310 -12.6310 -12.6310 -12.6310 -12.6123 -12.6123 -12.6123 -12.6123 -4.2445 -4.2445 -4.2445 -4.2445 -4.2367 -4.2367 -4.2367 -4.2367 -4.1995 -4.1995 -4.1995 -4.1995 -4.0412 -4.0412 -4.0412 -4.0412 -4.0230 -4.0230 -4.0230 -4.0230 k = 0.5000 0.5000-0.0000 ( 14808 PWs) bands (ev): -12.6263 -12.6263 -12.6263 -12.6263 -12.6177 -12.6177 -12.6177 -12.6177 -4.2360 -4.2360 -4.2360 -4.2360 -4.1939 -4.1939 -4.1939 -4.1939 -4.1485 -4.1485 -4.1485 -4.1485 -4.0884 -4.0884 -4.0884 -4.0884 -4.0475 -4.0475 -4.0475 -4.0475 k = 0.5000 0.5000 0.0283 ( 14816 PWs) bands (ev): -12.6263 -12.6263 -12.6263 -12.6263 -12.6177 -12.6177 -12.6177 -12.6177 -4.2364 -4.2364 -4.2364 -4.2364 -4.1950 -4.1950 -4.1950 -4.1950 -4.1476 -4.1476 -4.1476 -4.1476 -4.0884 -4.0884 -4.0884 -4.0884 -4.0472 -4.0472 -4.0472 -4.0472 k = 0.5000 0.5000 0.0565 ( 14828 PWs) bands (ev): -12.6263 -12.6263 -12.6263 -12.6263 -12.6177 -12.6177 -12.6177 -12.6177 -4.2375 -4.2374 -4.2374 -4.2374 -4.1978 -4.1978 -4.1978 -4.1978 -4.1452 -4.1452 -4.1452 -4.1452 -4.0884 -4.0884 -4.0884 -4.0884 -4.0463 -4.0463 -4.0463 -4.0462 k = 0.5000 0.5000 0.0848 ( 14820 PWs) bands (ev): -12.6263 -12.6263 -12.6263 -12.6263 -12.6177 -12.6177 -12.6177 -12.6177 -4.2392 -4.2392 -4.2392 -4.2392 -4.2020 -4.2020 -4.2020 -4.2020 -4.1418 -4.1418 -4.1418 -4.1418 -4.0884 -4.0884 -4.0884 -4.0884 -4.0448 -4.0448 -4.0448 -4.0448 k = 0.5000 0.5000 0.1130 ( 14804 PWs) bands (ev): -12.6262 -12.6262 -12.6262 -12.6262 -12.6177 -12.6177 -12.6177 -12.6177 -4.2415 -4.2415 -4.2415 -4.2415 -4.2070 -4.2070 -4.2070 -4.2070 -4.1378 -4.1378 -4.1378 -4.1378 -4.0884 -4.0884 -4.0884 -4.0884 -4.0429 -4.0429 -4.0428 -4.0428 k = 0.5000 0.5000 0.1413 ( 14792 PWs) bands (ev): -12.6262 -12.6262 -12.6262 -12.6262 -12.6177 -12.6177 -12.6177 -12.6177 -4.2443 -4.2443 -4.2443 -4.2443 -4.2126 -4.2126 -4.2126 -4.2126 -4.1335 -4.1335 -4.1335 -4.1335 -4.0884 -4.0884 -4.0884 -4.0884 -4.0405 -4.0405 -4.0405 -4.0405 k = 0.5000 0.5000 0.1695 ( 14788 PWs) bands (ev): -12.6262 -12.6262 -12.6262 -12.6262 -12.6177 -12.6177 -12.6177 -12.6177 -4.2476 -4.2476 -4.2476 -4.2476 -4.2184 -4.2184 -4.2184 -4.2184 -4.1292 -4.1292 -4.1292 -4.1292 -4.0884 -4.0884 -4.0884 -4.0884 -4.0378 -4.0378 -4.0378 -4.0378 k = 0.5000 0.5000 0.1978 ( 14796 PWs) bands (ev): -12.6262 -12.6262 -12.6262 -12.6262 -12.6176 -12.6176 -12.6176 -12.6176 -4.2512 -4.2512 -4.2512 -4.2512 -4.2244 -4.2244 -4.2244 -4.2244 -4.1250 -4.1250 -4.1250 -4.1250 -4.0884 -4.0884 -4.0884 -4.0883 -4.0348 -4.0348 -4.0348 -4.0347 k = 0.5000 0.5000 0.2260 ( 14772 PWs) bands (ev): -12.6262 -12.6262 -12.6262 -12.6262 -12.6176 -12.6176 -12.6176 -12.6176 -4.2550 -4.2550 -4.2550 -4.2550 -4.2303 -4.2303 -4.2303 -4.2303 -4.1209 -4.1209 -4.1209 -4.1209 -4.0883 -4.0883 -4.0883 -4.0883 -4.0317 -4.0317 -4.0317 -4.0317 k = 0.5000 0.5000 0.2543 ( 14764 PWs) bands (ev): -12.6261 -12.6261 -12.6261 -12.6261 -12.6176 -12.6176 -12.6176 -12.6176 -4.2590 -4.2590 -4.2590 -4.2590 -4.2362 -4.2362 -4.2362 -4.2362 -4.1171 -4.1171 -4.1171 -4.1171 -4.0883 -4.0883 -4.0883 -4.0883 -4.0284 -4.0284 -4.0284 -4.0283 k = 0.5000 0.5000 0.2826 ( 14756 PWs) bands (ev): -12.6261 -12.6261 -12.6261 -12.6261 -12.6176 -12.6176 -12.6176 -12.6176 -4.2631 -4.2631 -4.2631 -4.2631 -4.2419 -4.2419 -4.2419 -4.2419 -4.1136 -4.1136 -4.1136 -4.1136 -4.0882 -4.0882 -4.0882 -4.0882 -4.0252 -4.0252 -4.0251 -4.0251 k = 0.5000 0.5000 0.3108 ( 14756 PWs) bands (ev): -12.6261 -12.6261 -12.6261 -12.6261 -12.6175 -12.6175 -12.6175 -12.6175 -4.2671 -4.2671 -4.2671 -4.2671 -4.2473 -4.2473 -4.2473 -4.2473 -4.1103 -4.1103 -4.1103 -4.1103 -4.0881 -4.0881 -4.0881 -4.0881 -4.0220 -4.0220 -4.0220 -4.0220 k = 0.5000 0.5000 0.3391 ( 14724 PWs) bands (ev): -12.6261 -12.6261 -12.6261 -12.6261 -12.6175 -12.6175 -12.6175 -12.6175 -4.2710 -4.2710 -4.2710 -4.2710 -4.2524 -4.2524 -4.2524 -4.2524 -4.1074 -4.1074 -4.1074 -4.1074 -4.0881 -4.0881 -4.0881 -4.0881 -4.0189 -4.0189 -4.0189 -4.0189 k = 0.5000 0.5000 0.3673 ( 14740 PWs) bands (ev): -12.6260 -12.6260 -12.6260 -12.6260 -12.6175 -12.6175 -12.6175 -12.6175 -4.2748 -4.2748 -4.2748 -4.2748 -4.2573 -4.2573 -4.2573 -4.2573 -4.1047 -4.1047 -4.1047 -4.1047 -4.0880 -4.0880 -4.0880 -4.0880 -4.0159 -4.0159 -4.0159 -4.0158 k = 0.5000 0.5000 0.3956 ( 14772 PWs) bands (ev): -12.6260 -12.6260 -12.6260 -12.6260 -12.6175 -12.6175 -12.6175 -12.6175 -4.2783 -4.2783 -4.2783 -4.2783 -4.2617 -4.2617 -4.2617 -4.2617 -4.1023 -4.1023 -4.1023 -4.1023 -4.0880 -4.0880 -4.0880 -4.0880 -4.0132 -4.0132 -4.0132 -4.0132 k = 0.5000 0.5000 0.4238 ( 14772 PWs) bands (ev): -12.6260 -12.6260 -12.6260 -12.6260 -12.6174 -12.6174 -12.6174 -12.6174 -4.2815 -4.2815 -4.2815 -4.2815 -4.2657 -4.2657 -4.2657 -4.2657 -4.1003 -4.1003 -4.1003 -4.1003 -4.0879 -4.0879 -4.0879 -4.0879 -4.0107 -4.0107 -4.0107 -4.0107 k = 0.5000 0.5000 0.4521 ( 14756 PWs) bands (ev): -12.6260 -12.6260 -12.6260 -12.6260 -12.6174 -12.6174 -12.6174 -12.6174 -4.2844 -4.2844 -4.2844 -4.2844 -4.2692 -4.2692 -4.2692 -4.2692 -4.0985 -4.0985 -4.0985 -4.0985 -4.0879 -4.0879 -4.0879 -4.0879 -4.0084 -4.0084 -4.0084 -4.0084 k = 0.5000 0.5000 0.4803 ( 14748 PWs) bands (ev): -12.6260 -12.6260 -12.6260 -12.6260 -12.6174 -12.6174 -12.6174 -12.6174 -4.2870 -4.2870 -4.2870 -4.2870 -4.2722 -4.2722 -4.2722 -4.2722 -4.0969 -4.0969 -4.0969 -4.0969 -4.0879 -4.0879 -4.0879 -4.0879 -4.0065 -4.0065 -4.0065 -4.0065 k = 0.5000 0.5000 0.5086 ( 14748 PWs) bands (ev): -12.6259 -12.6259 -12.6259 -12.6259 -12.6174 -12.6174 -12.6174 -12.6174 -4.2891 -4.2891 -4.2891 -4.2891 -4.2748 -4.2748 -4.2748 -4.2748 -4.0957 -4.0957 -4.0957 -4.0957 -4.0879 -4.0879 -4.0879 -4.0879 -4.0049 -4.0049 -4.0049 -4.0049 k = 0.5000 0.5000 0.5369 ( 14720 PWs) bands (ev): -12.6259 -12.6259 -12.6259 -12.6259 -12.6174 -12.6174 -12.6174 -12.6174 -4.2907 -4.2907 -4.2907 -4.2907 -4.2767 -4.2767 -4.2767 -4.2767 -4.0947 -4.0947 -4.0947 -4.0947 -4.0879 -4.0879 -4.0879 -4.0879 -4.0036 -4.0036 -4.0036 -4.0036 k = 0.5000 0.5000 0.5651 ( 14708 PWs) bands (ev): -12.6259 -12.6259 -12.6259 -12.6259 -12.6174 -12.6174 -12.6174 -12.6174 -4.2920 -4.2920 -4.2920 -4.2920 -4.2782 -4.2782 -4.2782 -4.2782 -4.0940 -4.0940 -4.0940 -4.0940 -4.0880 -4.0880 -4.0880 -4.0880 -4.0027 -4.0027 -4.0027 -4.0027 k = 0.5000 0.5000 0.5934 ( 14728 PWs) bands (ev): -12.6259 -12.6259 -12.6259 -12.6259 -12.6174 -12.6174 -12.6174 -12.6174 -4.2927 -4.2927 -4.2927 -4.2927 -4.2790 -4.2790 -4.2790 -4.2790 -4.0936 -4.0936 -4.0936 -4.0936 -4.0880 -4.0880 -4.0880 -4.0880 -4.0021 -4.0021 -4.0021 -4.0021 k = 0.5000 0.5000 0.6216 ( 14712 PWs) bands (ev): -12.6259 -12.6259 -12.6259 -12.6259 -12.6174 -12.6174 -12.6174 -12.6174 -4.2929 -4.2929 -4.2929 -4.2929 -4.2793 -4.2793 -4.2793 -4.2793 -4.0934 -4.0934 -4.0934 -4.0934 -4.0880 -4.0880 -4.0880 -4.0880 -4.0019 -4.0019 -4.0019 -4.0019 Writing output data file P.save init_run : 0.65s CPU 0.85s WALL ( 1 calls) electrons : 151.53s CPU 152.71s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.02s WALL ( 1 calls) potinit : 0.08s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 151.53s CPU 152.71s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.06s CPU 0.08s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 197 calls) cegterg : 133.34s CPU 134.21s WALL ( 198 calls) Called by sum_band: Called by *egterg: h_psi : 101.93s CPU 102.63s WALL ( 2982 calls) s_psi : 1.72s CPU 1.76s WALL ( 2982 calls) g_psi : 0.11s CPU 0.12s WALL ( 2587 calls) cdiaghg : 32.69s CPU 32.80s WALL ( 2784 calls) cegterg:over : 3.94s CPU 3.93s WALL ( 2587 calls) cegterg:upda : 2.74s CPU 2.79s WALL ( 2587 calls) cegterg:last : 1.76s CPU 1.76s WALL ( 656 calls) cdiaghg:chol : 1.28s CPU 1.26s WALL ( 2784 calls) cdiaghg:inve : 0.28s CPU 0.28s WALL ( 2784 calls) cdiaghg:para : 3.88s CPU 3.90s WALL ( 5568 calls) Called by h_psi: h_psi:vloc : 96.88s CPU 97.54s WALL ( 2982 calls) h_psi:vnl : 4.96s CPU 5.00s WALL ( 2982 calls) add_vuspsi : 2.13s CPU 2.14s WALL ( 2982 calls) General routines calbec : 2.83s CPU 2.84s WALL ( 2982 calls) fft : 0.05s CPU 0.05s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 95.22s CPU 95.77s WALL ( 226200 calls) interpolate : 0.01s CPU 0.01s WALL ( 4 calls) davcio : 0.08s CPU 0.19s WALL ( 394 calls) Parallel routines fft_scatter : 75.98s CPU 76.76s WALL ( 226223 calls) PWSCF : 3m 0.80s CPU 3m12.46s WALL This run was terminated on: 9: 8:28 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=