Program PWSCF v.5.1.1 starts on 7Oct2015 at 13:11: 9 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 27 14 4 742 287 47 Max 28 15 5 749 302 52 Sum 1317 709 219 35763 14127 2341 bravais-lattice index = 14 lattice parameter (alat) = 7.1477 a.u. unit-cell volume = 358.1211 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.147660 celldm(2)= 1.000000 celldm(3)= 0.985782 celldm(4)= 0.060008 celldm(5)= 0.060008 celldm(6)= 0.059143 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.059143 0.998250 0.000000 ) a(3) = ( 0.059155 0.055754 0.982425 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.059247 -0.056851 ) b(2) = ( 0.000000 1.001754 -0.056851 ) b(3) = ( 0.000000 0.000000 1.017890 ) PseudoPot. # 1 for K read from file: /home/autes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 PseudoPot. # 2 for C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential K 9.00 39.09830 K( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 172 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1454128), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2908257), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4362385), wk = 0.0058309 k( 5) = ( 0.0000000 0.1431077 -0.0081215), wk = 0.0058309 k( 6) = ( 0.0000000 0.1431077 0.1372913), wk = 0.0058309 k( 7) = ( 0.0000000 0.1431077 0.2827042), wk = 0.0058309 k( 8) = ( 0.0000000 0.1431077 0.4281170), wk = 0.0058309 k( 9) = ( 0.0000000 0.1431077 -0.4443600), wk = 0.0058309 k( 10) = ( 0.0000000 0.1431077 -0.2989472), wk = 0.0058309 k( 11) = ( 0.0000000 0.1431077 -0.1535343), wk = 0.0058309 k( 12) = ( 0.0000000 0.2862153 -0.0162430), wk = 0.0058309 k( 13) = ( 0.0000000 0.2862153 0.1291698), wk = 0.0058309 k( 14) = ( 0.0000000 0.2862153 0.2745827), wk = 0.0058309 k( 15) = ( 0.0000000 0.2862153 0.4199955), wk = 0.0058309 k( 16) = ( 0.0000000 0.2862153 -0.4524815), wk = 0.0058309 k( 17) = ( 0.0000000 0.2862153 -0.3070687), wk = 0.0058309 k( 18) = ( 0.0000000 0.2862153 -0.1616558), wk = 0.0058309 k( 19) = ( 0.0000000 0.4293230 -0.0243645), wk = 0.0058309 k( 20) = ( 0.0000000 0.4293230 0.1210483), wk = 0.0058309 k( 21) = ( 0.0000000 0.4293230 0.2664612), wk = 0.0058309 k( 22) = ( 0.0000000 0.4293230 0.4118740), wk = 0.0058309 k( 23) = ( 0.0000000 0.4293230 -0.4606030), wk = 0.0058309 k( 24) = ( 0.0000000 0.4293230 -0.3151902), wk = 0.0058309 k( 25) = ( 0.0000000 0.4293230 -0.1697773), wk = 0.0058309 k( 26) = ( 0.1428571 -0.0084638 -0.0081215), wk = 0.0058309 k( 27) = ( 0.1428571 -0.0084638 0.1372913), wk = 0.0058309 k( 28) = ( 0.1428571 -0.0084638 0.2827042), wk = 0.0058309 k( 29) = ( 0.1428571 -0.0084638 0.4281170), wk = 0.0058309 k( 30) = ( 0.1428571 -0.0084638 -0.4443600), wk = 0.0058309 k( 31) = ( 0.1428571 -0.0084638 -0.2989472), wk = 0.0058309 k( 32) = ( 0.1428571 -0.0084638 -0.1535343), wk = 0.0058309 k( 33) = ( 0.1428571 0.1346438 -0.0162430), wk = 0.0058309 k( 34) = ( 0.1428571 0.1346438 0.1291698), wk = 0.0058309 k( 35) = ( 0.1428571 0.1346438 0.2745827), wk = 0.0058309 k( 36) = ( 0.1428571 0.1346438 0.4199955), wk = 0.0058309 k( 37) = ( 0.1428571 0.1346438 -0.4524815), wk = 0.0058309 k( 38) = ( 0.1428571 0.1346438 -0.3070687), wk = 0.0058309 k( 39) = ( 0.1428571 0.1346438 -0.1616558), wk = 0.0058309 k( 40) = ( 0.1428571 0.2777515 -0.0243645), wk = 0.0058309 k( 41) = ( 0.1428571 0.2777515 0.1210483), wk = 0.0058309 k( 42) = ( 0.1428571 0.2777515 0.2664612), wk = 0.0058309 k( 43) = ( 0.1428571 0.2777515 0.4118740), wk = 0.0058309 k( 44) = ( 0.1428571 0.2777515 -0.4606030), wk = 0.0058309 k( 45) = ( 0.1428571 0.2777515 -0.3151902), wk = 0.0058309 k( 46) = ( 0.1428571 0.2777515 -0.1697773), wk = 0.0058309 k( 47) = ( 0.1428571 0.4208591 -0.0324860), wk = 0.0058309 k( 48) = ( 0.1428571 0.4208591 0.1129268), wk = 0.0058309 k( 49) = ( 0.1428571 0.4208591 0.2583397), wk = 0.0058309 k( 50) = ( 0.1428571 0.4208591 0.4037525), wk = 0.0058309 k( 51) = ( 0.1428571 0.4208591 -0.4687245), wk = 0.0058309 k( 52) = ( 0.1428571 0.4208591 -0.3233117), wk = 0.0058309 k( 53) = ( 0.1428571 0.4208591 -0.1778988), wk = 0.0058309 k( 54) = ( 0.1428571 -0.4377868 0.0162430), wk = 0.0058309 k( 55) = ( 0.1428571 -0.4377868 0.1616558), wk = 0.0058309 k( 56) = ( 0.1428571 -0.4377868 0.3070687), wk = 0.0058309 k( 57) = ( 0.1428571 -0.4377868 0.4524815), wk = 0.0058309 k( 58) = ( 0.1428571 -0.4377868 -0.4199955), wk = 0.0058309 k( 59) = ( 0.1428571 -0.4377868 -0.2745827), wk = 0.0058309 k( 60) = ( 0.1428571 -0.4377868 -0.1291698), wk = 0.0058309 k( 61) = ( 0.1428571 -0.2946791 0.0081215), wk = 0.0058309 k( 62) = ( 0.1428571 -0.2946791 0.1535343), wk = 0.0058309 k( 63) = ( 0.1428571 -0.2946791 0.2989472), wk = 0.0058309 k( 64) = ( 0.1428571 -0.2946791 0.4443600), wk = 0.0058309 k( 65) = ( 0.1428571 -0.2946791 -0.4281170), wk = 0.0058309 k( 66) = ( 0.1428571 -0.2946791 -0.2827042), wk = 0.0058309 k( 67) = ( 0.1428571 -0.2946791 -0.1372913), wk = 0.0058309 k( 68) = ( 0.1428571 -0.1515715 0.0000000), wk = 0.0058309 k( 69) = ( 0.1428571 -0.1515715 0.1454128), wk = 0.0058309 k( 70) = ( 0.1428571 -0.1515715 0.2908257), wk = 0.0058309 k( 71) = ( 0.1428571 -0.1515715 0.4362385), wk = 0.0058309 k( 72) = ( 0.1428571 -0.1515715 -0.4362385), wk = 0.0058309 k( 73) = ( 0.1428571 -0.1515715 -0.2908257), wk = 0.0058309 k( 74) = ( 0.1428571 -0.1515715 -0.1454128), wk = 0.0058309 k( 75) = ( 0.2857143 -0.0169276 -0.0162430), wk = 0.0058309 k( 76) = ( 0.2857143 -0.0169276 0.1291698), wk = 0.0058309 k( 77) = ( 0.2857143 -0.0169276 0.2745827), wk = 0.0058309 k( 78) = ( 0.2857143 -0.0169276 0.4199955), wk = 0.0058309 k( 79) = ( 0.2857143 -0.0169276 -0.4524815), wk = 0.0058309 k( 80) = ( 0.2857143 -0.0169276 -0.3070687), wk = 0.0058309 k( 81) = ( 0.2857143 -0.0169276 -0.1616558), wk = 0.0058309 k( 82) = ( 0.2857143 0.1261800 -0.0243645), wk = 0.0058309 k( 83) = ( 0.2857143 0.1261800 0.1210483), wk = 0.0058309 k( 84) = ( 0.2857143 0.1261800 0.2664612), wk = 0.0058309 k( 85) = ( 0.2857143 0.1261800 0.4118740), wk = 0.0058309 k( 86) = ( 0.2857143 0.1261800 -0.4606030), wk = 0.0058309 k( 87) = ( 0.2857143 0.1261800 -0.3151902), wk = 0.0058309 k( 88) = ( 0.2857143 0.1261800 -0.1697773), wk = 0.0058309 k( 89) = ( 0.2857143 0.2692877 -0.0324860), wk = 0.0058309 k( 90) = ( 0.2857143 0.2692877 0.1129268), wk = 0.0058309 k( 91) = ( 0.2857143 0.2692877 0.2583397), wk = 0.0058309 k( 92) = ( 0.2857143 0.2692877 0.4037525), wk = 0.0058309 k( 93) = ( 0.2857143 0.2692877 -0.4687245), wk = 0.0058309 k( 94) = ( 0.2857143 0.2692877 -0.3233117), wk = 0.0058309 k( 95) = ( 0.2857143 0.2692877 -0.1778988), wk = 0.0058309 k( 96) = ( 0.2857143 0.4123953 -0.0406075), wk = 0.0058309 k( 97) = ( 0.2857143 0.4123953 0.1048053), wk = 0.0058309 k( 98) = ( 0.2857143 0.4123953 0.2502182), wk = 0.0058309 k( 99) = ( 0.2857143 0.4123953 0.3956310), wk = 0.0058309 k( 100) = ( 0.2857143 0.4123953 -0.4768460), wk = 0.0058309 k( 101) = ( 0.2857143 0.4123953 -0.3314332), wk = 0.0058309 k( 102) = ( 0.2857143 0.4123953 -0.1860204), wk = 0.0058309 k( 103) = ( 0.2857143 -0.4462506 0.0081215), wk = 0.0058309 k( 104) = ( 0.2857143 -0.4462506 0.1535343), wk = 0.0058309 k( 105) = ( 0.2857143 -0.4462506 0.2989472), wk = 0.0058309 k( 106) = ( 0.2857143 -0.4462506 0.4443600), wk = 0.0058309 k( 107) = ( 0.2857143 -0.4462506 -0.4281170), wk = 0.0058309 k( 108) = ( 0.2857143 -0.4462506 -0.2827042), wk = 0.0058309 k( 109) = ( 0.2857143 -0.4462506 -0.1372913), wk = 0.0058309 k( 110) = ( 0.2857143 -0.3031429 0.0000000), wk = 0.0058309 k( 111) = ( 0.2857143 -0.3031429 0.1454128), wk = 0.0058309 k( 112) = ( 0.2857143 -0.3031429 0.2908257), wk = 0.0058309 k( 113) = ( 0.2857143 -0.3031429 0.4362385), wk = 0.0058309 k( 114) = ( 0.2857143 -0.3031429 -0.4362385), wk = 0.0058309 k( 115) = ( 0.2857143 -0.3031429 -0.2908257), wk = 0.0058309 k( 116) = ( 0.2857143 -0.3031429 -0.1454128), wk = 0.0058309 k( 117) = ( 0.2857143 -0.1600353 -0.0081215), wk = 0.0058309 k( 118) = ( 0.2857143 -0.1600353 0.1372913), wk = 0.0058309 k( 119) = ( 0.2857143 -0.1600353 0.2827042), wk = 0.0058309 k( 120) = ( 0.2857143 -0.1600353 0.4281170), wk = 0.0058309 k( 121) = ( 0.2857143 -0.1600353 -0.4443600), wk = 0.0058309 k( 122) = ( 0.2857143 -0.1600353 -0.2989472), wk = 0.0058309 k( 123) = ( 0.2857143 -0.1600353 -0.1535343), wk = 0.0058309 k( 124) = ( 0.4285714 -0.0253915 -0.0243645), wk = 0.0058309 k( 125) = ( 0.4285714 -0.0253915 0.1210483), wk = 0.0058309 k( 126) = ( 0.4285714 -0.0253915 0.2664612), wk = 0.0058309 k( 127) = ( 0.4285714 -0.0253915 0.4118740), wk = 0.0058309 k( 128) = ( 0.4285714 -0.0253915 -0.4606030), wk = 0.0058309 k( 129) = ( 0.4285714 -0.0253915 -0.3151902), wk = 0.0058309 k( 130) = ( 0.4285714 -0.0253915 -0.1697773), wk = 0.0058309 k( 131) = ( 0.4285714 0.1177162 -0.0324860), wk = 0.0058309 k( 132) = ( 0.4285714 0.1177162 0.1129268), wk = 0.0058309 k( 133) = ( 0.4285714 0.1177162 0.2583397), wk = 0.0058309 k( 134) = ( 0.4285714 0.1177162 0.4037525), wk = 0.0058309 k( 135) = ( 0.4285714 0.1177162 -0.4687245), wk = 0.0058309 k( 136) = ( 0.4285714 0.1177162 -0.3233117), wk = 0.0058309 k( 137) = ( 0.4285714 0.1177162 -0.1778988), wk = 0.0058309 k( 138) = ( 0.4285714 0.2608238 -0.0406075), wk = 0.0058309 k( 139) = ( 0.4285714 0.2608238 0.1048053), wk = 0.0058309 k( 140) = ( 0.4285714 0.2608238 0.2502182), wk = 0.0058309 k( 141) = ( 0.4285714 0.2608238 0.3956310), wk = 0.0058309 k( 142) = ( 0.4285714 0.2608238 -0.4768460), wk = 0.0058309 k( 143) = ( 0.4285714 0.2608238 -0.3314332), wk = 0.0058309 k( 144) = ( 0.4285714 0.2608238 -0.1860204), wk = 0.0058309 k( 145) = ( 0.4285714 0.4039315 -0.0487290), wk = 0.0058309 k( 146) = ( 0.4285714 0.4039315 0.0966838), wk = 0.0058309 k( 147) = ( 0.4285714 0.4039315 0.2420967), wk = 0.0058309 k( 148) = ( 0.4285714 0.4039315 0.3875095), wk = 0.0058309 k( 149) = ( 0.4285714 0.4039315 -0.4849675), wk = 0.0058309 k( 150) = ( 0.4285714 0.4039315 -0.3395547), wk = 0.0058309 k( 151) = ( 0.4285714 0.4039315 -0.1941419), wk = 0.0058309 k( 152) = ( 0.4285714 -0.4547144 0.0000000), wk = 0.0058309 k( 153) = ( 0.4285714 -0.4547144 0.1454128), wk = 0.0058309 k( 154) = ( 0.4285714 -0.4547144 0.2908257), wk = 0.0058309 k( 155) = ( 0.4285714 -0.4547144 0.4362385), wk = 0.0058309 k( 156) = ( 0.4285714 -0.4547144 -0.4362385), wk = 0.0058309 k( 157) = ( 0.4285714 -0.4547144 -0.2908257), wk = 0.0058309 k( 158) = ( 0.4285714 -0.4547144 -0.1454128), wk = 0.0058309 k( 159) = ( 0.4285714 -0.3116068 -0.0081215), wk = 0.0058309 k( 160) = ( 0.4285714 -0.3116068 0.1372913), wk = 0.0058309 k( 161) = ( 0.4285714 -0.3116068 0.2827042), wk = 0.0058309 k( 162) = ( 0.4285714 -0.3116068 0.4281170), wk = 0.0058309 k( 163) = ( 0.4285714 -0.3116068 -0.4443600), wk = 0.0058309 k( 164) = ( 0.4285714 -0.3116068 -0.2989472), wk = 0.0058309 k( 165) = ( 0.4285714 -0.3116068 -0.1535343), wk = 0.0058309 k( 166) = ( 0.4285714 -0.1684991 -0.0162430), wk = 0.0058309 k( 167) = ( 0.4285714 -0.1684991 0.1291698), wk = 0.0058309 k( 168) = ( 0.4285714 -0.1684991 0.2745827), wk = 0.0058309 k( 169) = ( 0.4285714 -0.1684991 0.4199955), wk = 0.0058309 k( 170) = ( 0.4285714 -0.1684991 -0.4524815), wk = 0.0058309 k( 171) = ( 0.4285714 -0.1684991 -0.3070687), wk = 0.0058309 k( 172) = ( 0.4285714 -0.1684991 -0.1616558), wk = 0.0058309 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0058309 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0058309 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0058309 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0058309 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0058309 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0058309 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0058309 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0058309 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0058309 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0058309 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0058309 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0058309 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0058309 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0058309 k( 19) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0058309 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0058309 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0058309 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0058309 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0058309 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0058309 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0058309 k( 26) = ( 0.1428571 -0.0000000 0.0000000), wk = 0.0058309 k( 27) = ( 0.1428571 -0.0000000 0.1428571), wk = 0.0058309 k( 28) = ( 0.1428571 -0.0000000 0.2857143), wk = 0.0058309 k( 29) = ( 0.1428571 -0.0000000 0.4285714), wk = 0.0058309 k( 30) = ( 0.1428571 -0.0000000 -0.4285714), wk = 0.0058309 k( 31) = ( 0.1428571 -0.0000000 -0.2857143), wk = 0.0058309 k( 32) = ( 0.1428571 -0.0000000 -0.1428571), wk = 0.0058309 k( 33) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0058309 k( 34) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0058309 k( 35) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0058309 k( 36) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0058309 k( 37) = ( 0.1428571 0.1428571 -0.4285714), wk = 0.0058309 k( 38) = ( 0.1428571 0.1428571 -0.2857143), wk = 0.0058309 k( 39) = ( 0.1428571 0.1428571 -0.1428571), wk = 0.0058309 k( 40) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0058309 k( 41) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0058309 k( 42) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0058309 k( 43) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0058309 k( 44) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0058309 k( 45) = ( 0.1428571 0.2857143 -0.2857143), wk = 0.0058309 k( 46) = ( 0.1428571 0.2857143 -0.1428571), wk = 0.0058309 k( 47) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0058309 k( 48) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0058309 k( 49) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0058309 k( 50) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0058309 k( 51) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0058309 k( 52) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0058309 k( 53) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0058309 k( 54) = ( 0.1428571 -0.4285714 -0.0000000), wk = 0.0058309 k( 55) = ( 0.1428571 -0.4285714 0.1428571), wk = 0.0058309 k( 56) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0058309 k( 57) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0058309 k( 58) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0058309 k( 59) = ( 0.1428571 -0.4285714 -0.2857143), wk = 0.0058309 k( 60) = ( 0.1428571 -0.4285714 -0.1428571), wk = 0.0058309 k( 61) = ( 0.1428571 -0.2857143 -0.0000000), wk = 0.0058309 k( 62) = ( 0.1428571 -0.2857143 0.1428571), wk = 0.0058309 k( 63) = ( 0.1428571 -0.2857143 0.2857143), wk = 0.0058309 k( 64) = ( 0.1428571 -0.2857143 0.4285714), wk = 0.0058309 k( 65) = ( 0.1428571 -0.2857143 -0.4285714), wk = 0.0058309 k( 66) = ( 0.1428571 -0.2857143 -0.2857143), wk = 0.0058309 k( 67) = ( 0.1428571 -0.2857143 -0.1428571), wk = 0.0058309 k( 68) = ( 0.1428571 -0.1428571 -0.0000000), wk = 0.0058309 k( 69) = ( 0.1428571 -0.1428571 0.1428571), wk = 0.0058309 k( 70) = ( 0.1428571 -0.1428571 0.2857143), wk = 0.0058309 k( 71) = ( 0.1428571 -0.1428571 0.4285714), wk = 0.0058309 k( 72) = ( 0.1428571 -0.1428571 -0.4285714), wk = 0.0058309 k( 73) = ( 0.1428571 -0.1428571 -0.2857143), wk = 0.0058309 k( 74) = ( 0.1428571 -0.1428571 -0.1428571), wk = 0.0058309 k( 75) = ( 0.2857143 -0.0000000 0.0000000), wk = 0.0058309 k( 76) = ( 0.2857143 -0.0000000 0.1428571), wk = 0.0058309 k( 77) = ( 0.2857143 -0.0000000 0.2857143), wk = 0.0058309 k( 78) = ( 0.2857143 -0.0000000 0.4285714), wk = 0.0058309 k( 79) = ( 0.2857143 -0.0000000 -0.4285714), wk = 0.0058309 k( 80) = ( 0.2857143 -0.0000000 -0.2857143), wk = 0.0058309 k( 81) = ( 0.2857143 -0.0000000 -0.1428571), wk = 0.0058309 k( 82) = ( 0.2857143 0.1428571 0.0000000), wk = 0.0058309 k( 83) = ( 0.2857143 0.1428571 0.1428571), wk = 0.0058309 k( 84) = ( 0.2857143 0.1428571 0.2857143), wk = 0.0058309 k( 85) = ( 0.2857143 0.1428571 0.4285714), wk = 0.0058309 k( 86) = ( 0.2857143 0.1428571 -0.4285714), wk = 0.0058309 k( 87) = ( 0.2857143 0.1428571 -0.2857143), wk = 0.0058309 k( 88) = ( 0.2857143 0.1428571 -0.1428571), wk = 0.0058309 k( 89) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0058309 k( 90) = ( 0.2857143 0.2857143 0.1428571), wk = 0.0058309 k( 91) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0058309 k( 92) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0058309 k( 93) = ( 0.2857143 0.2857143 -0.4285714), wk = 0.0058309 k( 94) = ( 0.2857143 0.2857143 -0.2857143), wk = 0.0058309 k( 95) = ( 0.2857143 0.2857143 -0.1428571), wk = 0.0058309 k( 96) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0058309 k( 97) = ( 0.2857143 0.4285714 0.1428571), wk = 0.0058309 k( 98) = ( 0.2857143 0.4285714 0.2857143), wk = 0.0058309 k( 99) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0058309 k( 100) = ( 0.2857143 0.4285714 -0.4285714), wk = 0.0058309 k( 101) = ( 0.2857143 0.4285714 -0.2857143), wk = 0.0058309 k( 102) = ( 0.2857143 0.4285714 -0.1428571), wk = 0.0058309 k( 103) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0058309 k( 104) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0058309 k( 105) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0058309 k( 106) = ( 0.2857143 -0.4285714 0.4285714), wk = 0.0058309 k( 107) = ( 0.2857143 -0.4285714 -0.4285714), wk = 0.0058309 k( 108) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0058309 k( 109) = ( 0.2857143 -0.4285714 -0.1428571), wk = 0.0058309 k( 110) = ( 0.2857143 -0.2857143 -0.0000000), wk = 0.0058309 k( 111) = ( 0.2857143 -0.2857143 0.1428571), wk = 0.0058309 k( 112) = ( 0.2857143 -0.2857143 0.2857143), wk = 0.0058309 k( 113) = ( 0.2857143 -0.2857143 0.4285714), wk = 0.0058309 k( 114) = ( 0.2857143 -0.2857143 -0.4285714), wk = 0.0058309 k( 115) = ( 0.2857143 -0.2857143 -0.2857143), wk = 0.0058309 k( 116) = ( 0.2857143 -0.2857143 -0.1428571), wk = 0.0058309 k( 117) = ( 0.2857143 -0.1428571 -0.0000000), wk = 0.0058309 k( 118) = ( 0.2857143 -0.1428571 0.1428571), wk = 0.0058309 k( 119) = ( 0.2857143 -0.1428571 0.2857143), wk = 0.0058309 k( 120) = ( 0.2857143 -0.1428571 0.4285714), wk = 0.0058309 k( 121) = ( 0.2857143 -0.1428571 -0.4285714), wk = 0.0058309 k( 122) = ( 0.2857143 -0.1428571 -0.2857143), wk = 0.0058309 k( 123) = ( 0.2857143 -0.1428571 -0.1428571), wk = 0.0058309 k( 124) = ( 0.4285714 -0.0000000 0.0000000), wk = 0.0058309 k( 125) = ( 0.4285714 -0.0000000 0.1428571), wk = 0.0058309 k( 126) = ( 0.4285714 -0.0000000 0.2857143), wk = 0.0058309 k( 127) = ( 0.4285714 -0.0000000 0.4285714), wk = 0.0058309 k( 128) = ( 0.4285714 -0.0000000 -0.4285714), wk = 0.0058309 k( 129) = ( 0.4285714 -0.0000000 -0.2857143), wk = 0.0058309 k( 130) = ( 0.4285714 -0.0000000 -0.1428571), wk = 0.0058309 k( 131) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0058309 k( 132) = ( 0.4285714 0.1428571 0.1428571), wk = 0.0058309 k( 133) = ( 0.4285714 0.1428571 0.2857143), wk = 0.0058309 k( 134) = ( 0.4285714 0.1428571 0.4285714), wk = 0.0058309 k( 135) = ( 0.4285714 0.1428571 -0.4285714), wk = 0.0058309 k( 136) = ( 0.4285714 0.1428571 -0.2857143), wk = 0.0058309 k( 137) = ( 0.4285714 0.1428571 -0.1428571), wk = 0.0058309 k( 138) = ( 0.4285714 0.2857143 0.0000000), wk = 0.0058309 k( 139) = ( 0.4285714 0.2857143 0.1428571), wk = 0.0058309 k( 140) = ( 0.4285714 0.2857143 0.2857143), wk = 0.0058309 k( 141) = ( 0.4285714 0.2857143 0.4285714), wk = 0.0058309 k( 142) = ( 0.4285714 0.2857143 -0.4285714), wk = 0.0058309 k( 143) = ( 0.4285714 0.2857143 -0.2857143), wk = 0.0058309 k( 144) = ( 0.4285714 0.2857143 -0.1428571), wk = 0.0058309 k( 145) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0058309 k( 146) = ( 0.4285714 0.4285714 0.1428571), wk = 0.0058309 k( 147) = ( 0.4285714 0.4285714 0.2857143), wk = 0.0058309 k( 148) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0058309 k( 149) = ( 0.4285714 0.4285714 -0.4285714), wk = 0.0058309 k( 150) = ( 0.4285714 0.4285714 -0.2857143), wk = 0.0058309 k( 151) = ( 0.4285714 0.4285714 -0.1428571), wk = 0.0058309 k( 152) = ( 0.4285714 -0.4285714 -0.0000000), wk = 0.0058309 k( 153) = ( 0.4285714 -0.4285714 0.1428571), wk = 0.0058309 k( 154) = ( 0.4285714 -0.4285714 0.2857143), wk = 0.0058309 k( 155) = ( 0.4285714 -0.4285714 0.4285714), wk = 0.0058309 k( 156) = ( 0.4285714 -0.4285714 -0.4285714), wk = 0.0058309 k( 157) = ( 0.4285714 -0.4285714 -0.2857143), wk = 0.0058309 k( 158) = ( 0.4285714 -0.4285714 -0.1428571), wk = 0.0058309 k( 159) = ( 0.4285714 -0.2857143 -0.0000000), wk = 0.0058309 k( 160) = ( 0.4285714 -0.2857143 0.1428571), wk = 0.0058309 k( 161) = ( 0.4285714 -0.2857143 0.2857143), wk = 0.0058309 k( 162) = ( 0.4285714 -0.2857143 0.4285714), wk = 0.0058309 k( 163) = ( 0.4285714 -0.2857143 -0.4285714), wk = 0.0058309 k( 164) = ( 0.4285714 -0.2857143 -0.2857143), wk = 0.0058309 k( 165) = ( 0.4285714 -0.2857143 -0.1428571), wk = 0.0058309 k( 166) = ( 0.4285714 -0.1428571 0.0000000), wk = 0.0058309 k( 167) = ( 0.4285714 -0.1428571 0.1428571), wk = 0.0058309 k( 168) = ( 0.4285714 -0.1428571 0.2857143), wk = 0.0058309 k( 169) = ( 0.4285714 -0.1428571 0.4285714), wk = 0.0058309 k( 170) = ( 0.4285714 -0.1428571 -0.4285714), wk = 0.0058309 k( 171) = ( 0.4285714 -0.1428571 -0.2857143), wk = 0.0058309 k( 172) = ( 0.4285714 -0.1428571 -0.1428571), wk = 0.0058309 Dense grid: 35763 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 14127 G-vectors FFT dimensions: ( 32, 32, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 90, 26) NL pseudopotentials 0.04 Mb ( 45, 62) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.01 Mb ( 743) G-vector shells 0.01 Mb ( 723) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.14 Mb ( 90, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.05 Mb ( 62, 2, 26) Arrays for rho mixing 0.25 Mb ( 2025, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 17.98112, renormalised to 18.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 292.7 secs per-process dynamical memory: 36.3 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 total cpu time spent up to now is 319.9 secs total energy = -91.69289820 Ry Harris-Foulkes estimate = -91.86733993 Ry estimated scf accuracy < 0.43813475 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.43E-03, avg # of iterations = 2.0 total cpu time spent up to now is 333.8 secs total energy = -91.69304133 Ry Harris-Foulkes estimate = -91.72989379 Ry estimated scf accuracy < 0.08233608 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.57E-04, avg # of iterations = 3.7 total cpu time spent up to now is 344.7 secs total energy = -91.70174348 Ry Harris-Foulkes estimate = -91.70359388 Ry estimated scf accuracy < 0.00906899 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.04E-05, avg # of iterations = 2.4 total cpu time spent up to now is 352.8 secs total energy = -91.70183611 Ry Harris-Foulkes estimate = -91.70223041 Ry estimated scf accuracy < 0.00272602 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.51E-05, avg # of iterations = 2.8 total cpu time spent up to now is 361.5 secs total energy = -91.70196699 Ry Harris-Foulkes estimate = -91.70195561 Ry estimated scf accuracy < 0.00001672 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.29E-08, avg # of iterations = 4.3 total cpu time spent up to now is 376.0 secs total energy = -91.70197680 Ry Harris-Foulkes estimate = -91.70197409 Ry estimated scf accuracy < 0.00000460 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.55E-08, avg # of iterations = 2.0 total cpu time spent up to now is 385.9 secs total energy = -91.70197826 Ry Harris-Foulkes estimate = -91.70197758 Ry estimated scf accuracy < 0.00000047 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.62E-09, avg # of iterations = 2.0 total cpu time spent up to now is 394.7 secs total energy = -91.70197850 Ry Harris-Foulkes estimate = -91.70197833 Ry estimated scf accuracy < 0.00000015 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.25E-10, avg # of iterations = 2.0 total cpu time spent up to now is 403.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1779 PWs) bands (ev): -25.3689 -25.3689 -13.6115 -13.6115 -8.9447 -8.9447 -8.6963 -8.6963 -8.6501 -8.6501 -0.8791 -0.8791 0.5821 0.5821 0.7278 0.7278 0.8694 0.8694 6.9936 6.9936 7.2768 7.2768 10.6182 10.6182 11.5295 11.5295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1454 ( 1775 PWs) bands (ev): -25.3636 -25.3636 -13.6054 -13.6053 -8.9611 -8.9539 -8.7142 -8.7110 -8.6532 -8.6490 -1.0890 -1.0888 0.3801 0.3806 0.7294 0.7294 1.1766 1.1766 7.3614 7.3625 7.3968 7.3968 10.7802 10.7816 11.3378 11.3380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2908 ( 1762 PWs) bands (ev): -25.3516 -25.3516 -13.5920 -13.5918 -9.0097 -9.0010 -8.7462 -8.7396 -8.6371 -8.6349 -1.5177 -1.5177 0.2584 0.2587 0.7318 0.7318 1.5120 1.5127 7.7124 7.7125 8.1874 8.1886 10.8910 10.8912 11.1219 11.1239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4362 ( 1773 PWs) bands (ev): -25.3420 -25.3420 -13.5816 -13.5815 -9.0602 -9.0569 -8.7529 -8.7502 -8.6212 -8.6204 -1.8226 -1.8225 0.2221 0.2223 0.7329 0.7329 1.6947 1.6951 8.0446 8.0446 8.8429 8.8433 10.4711 10.4713 11.3941 11.3950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1431-0.0081 ( 1767 PWs) bands (ev): -25.3642 -25.3642 -13.6081 -13.6080 -8.9585 -8.9498 -8.7107 -8.7038 -8.6581 -8.6533 -1.0098 -1.0095 0.3400 0.3410 0.8095 0.8128 1.0551 1.0575 7.1580 7.1587 7.5675 7.5682 10.6601 10.6612 11.4725 11.4740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1431 0.1373 ( 1781 PWs) bands (ev): -25.3592 -25.3592 -13.5971 -13.5969 -8.9741 -8.9651 -8.7303 -8.7219 -8.6667 -8.6571 -1.2452 -1.2450 0.5145 0.5188 0.5989 0.6038 1.2753 1.2768 7.4798 7.4812 7.7172 7.7179 10.4757 10.4769 11.3329 11.3340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1431 0.2827 ( 1779 PWs) bands (ev): -25.3475 -25.3475 -13.5768 -13.5766 -9.0236 -9.0150 -8.7703 -8.7616 -8.6578 -8.6517 -1.5759 -1.5755 0.3437 0.3444 0.6073 0.6078 1.6058 1.6064 7.9058 7.9078 8.3036 8.3048 10.2389 10.2401 11.3140 11.3161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1431 0.4281 ( 1764 PWs) bands (ev): -25.3378 -25.3378 -13.5626 -13.5625 -9.0754 -9.0722 -8.7851 -8.7820 -8.6438 -8.6423 -1.7937 -1.7931 0.2088 0.2097 0.6518 0.6525 1.7520 1.7525 8.0525 8.0541 8.9066 8.9073 10.3772 10.3777 11.3765 11.3777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1431-0.4444 ( 1768 PWs) bands (ev): -25.3377 -25.3377 -13.5650 -13.5649 -9.0752 -9.0712 -8.7850 -8.7810 -8.6426 -8.6407 -1.7415 -1.7410 0.1073 0.1081 0.6695 0.6705 1.7332 1.7337 7.9523 7.9539 8.9831 8.9837 10.7853 10.7861 11.6377 11.6395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1431-0.2989 ( 1773 PWs) bands (ev): -25.3471 -25.3471 -13.5821 -13.5819 -9.0217 -9.0121 -8.7700 -8.7603 -8.6560 -8.6490 -1.4174 -1.4169 0.0139 0.0150 0.6728 0.6741 1.6060 1.6064 7.7245 7.7265 8.4084 8.4093 11.0991 11.1006 11.7499 11.7515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1431-0.1535 ( 1770 PWs) bands (ev): -25.3589 -25.3589 -13.6013 -13.6012 -8.9715 -8.9619 -8.7270 -8.7208 -8.6681 -8.6570 -1.0498 -1.0492 0.0513 0.0527 0.6965 0.6974 1.3732 1.3736 7.4411 7.4435 7.7008 7.7022 10.9040 10.9053 11.6548 11.6571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2862-0.0162 ( 1767 PWs) bands (ev): -25.3538 -25.3538 -13.6008 -13.6006 -8.9958 -8.9849 -8.7421 -8.7321 -8.6459 -8.6433 -1.3085 -1.3081 0.1575 0.1581 0.8047 0.8060 1.3349 1.3364 7.5184 7.5193 8.2615 8.2622 10.6848 10.6861 11.0874 11.0890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2862 0.1292 ( 1781 PWs) bands (ev): -25.3490 -25.3490 -13.5829 -13.5827 -9.0137 -9.0010 -8.7709 -8.7574 -8.6624 -8.6579 -1.4397 -1.4394 0.2710 0.2731 0.6343 0.6366 1.5168 1.5194 7.7721 7.7730 8.3378 8.3386 10.2492 10.2502 11.1687 11.1704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2862 0.2746 ( 1774 PWs) bands (ev): -25.3377 -25.3377 -13.5478 -13.5475 -9.0643 -9.0507 -8.8433 -8.8282 -8.6651 -8.6612 -1.6019 -1.6011 0.1911 0.1921 0.5605 0.5612 1.7377 1.7395 7.9233 7.9246 8.7149 8.7162 10.0496 10.0505 11.7617 11.7668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2862 0.4200 ( 1762 PWs) bands (ev): -25.3285 -25.3285 -13.5216 -13.5215 -9.1174 -9.1120 -8.8832 -8.8773 -8.6562 -8.6551 -1.7092 -1.7083 0.0658 0.0663 0.6176 0.6183 1.7944 1.7954 7.7320 7.7332 9.1918 9.1924 10.4527 10.4530 11.6155 11.6177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2862-0.4525 ( 1768 PWs) bands (ev): -25.3283 -25.3283 -13.5247 -13.5246 -9.1181 -9.1122 -8.8814 -8.8746 -8.6551 -8.6536 -1.6313 -1.6306 -0.0749 -0.0736 0.6477 0.6489 1.7606 1.7611 7.6688 7.6707 9.3018 9.3026 10.9959 10.9963 11.5355 11.5377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2862-0.3071 ( 1762 PWs) bands (ev): -25.3372 -25.3372 -13.5544 -13.5543 -9.0634 -9.0496 -8.8404 -8.8245 -8.6628 -8.6577 -1.3842 -1.3832 -0.2080 -0.2059 0.6461 0.6477 1.6937 1.6943 7.7277 7.7302 8.8945 8.8956 11.2055 11.2071 11.8620 11.8658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2862-0.1617 ( 1771 PWs) bands (ev): -25.3486 -25.3486 -13.5882 -13.5881 -9.0109 -8.9987 -8.7686 -8.7574 -8.6615 -8.6550 -1.2370 -1.2360 -0.1040 -0.1022 0.6824 0.6838 1.5397 1.5407 7.6737 7.6760 8.3578 8.3587 10.9285 10.9293 11.6717 11.6729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4293-0.0244 ( 1775 PWs) bands (ev): -25.3455 -25.3455 -13.5953 -13.5952 -9.0346 -9.0303 -8.7514 -8.7473 -8.6313 -8.6305 -1.5413 -1.5411 0.0848 0.0851 0.7959 0.7963 1.4996 1.5002 7.8919 7.8924 8.7893 8.7897 10.3907 10.3911 11.0181 11.0187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4293 0.1210 ( 1763 PWs) bands (ev): -25.3407 -25.3407 -13.5737 -13.5735 -9.0558 -9.0444 -8.7920 -8.7787 -8.6520 -8.6484 -1.5586 -1.5579 0.0783 0.0803 0.6650 0.6668 1.6438 1.6463 8.0219 8.0227 8.7042 8.7045 10.4528 10.4538 11.0628 11.0641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4293 0.2665 ( 1760 PWs) bands (ev): -25.3297 -25.3297 -13.5267 -13.5265 -9.1093 -9.0922 -8.8950 -8.8761 -8.6591 -8.6563 -1.5915 -1.5905 -0.0186 -0.0167 0.6122 0.6134 1.7721 1.7741 7.7663 7.7668 8.9933 8.9947 10.5500 10.5509 11.6064 11.6070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4293 0.4119 ( 1757 PWs) bands (ev): -25.3208 -25.3208 -13.4892 -13.4891 -9.1632 -9.1552 -8.9592 -8.9507 -8.6532 -8.6523 -1.6464 -1.6458 -0.0647 -0.0642 0.6545 0.6549 1.7763 1.7772 7.4038 7.4040 9.3400 9.3406 10.7527 10.7533 11.2199 11.2203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4293-0.4606 ( 1754 PWs) bands (ev): -25.3207 -25.3207 -13.4905 -13.4905 -9.1638 -9.1559 -8.9578 -8.9490 -8.6526 -8.6518 -1.6082 -1.6078 -0.1280 -0.1269 0.6666 0.6674 1.7585 1.7588 7.3933 7.3944 9.3993 9.4000 10.9351 10.9355 11.2022 11.2033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4293-0.3152 ( 1761 PWs) bands (ev): -25.3295 -25.3295 -13.5297 -13.5296 -9.1096 -9.0927 -8.8927 -8.8737 -8.6578 -8.6551 -1.4967 -1.4957 -0.1782 -0.1759 0.6413 0.6428 1.7425 1.7438 7.7020 7.7039 9.1192 9.1207 11.0636 11.0643 11.4855 11.4888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4293-0.1698 ( 1764 PWs) bands (ev): -25.3405 -25.3405 -13.5761 -13.5760 -9.0549 -9.0439 -8.7908 -8.7787 -8.6507 -8.6474 -1.4850 -1.4841 -0.0492 -0.0474 0.6779 0.6795 1.6369 1.6386 7.9446 7.9467 8.7699 8.7710 10.6962 10.6969 11.3879 11.3881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0085-0.0081 ( 1767 PWs) bands (ev): -25.3642 -25.3642 -13.6081 -13.6080 -8.9585 -8.9498 -8.7107 -8.7038 -8.6581 -8.6533 -1.0098 -1.0095 0.3400 0.3410 0.8095 0.8128 1.0551 1.0575 7.1580 7.1587 7.5675 7.5682 10.6601 10.6612 11.4725 11.4740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0085 0.1373 ( 1781 PWs) bands (ev): -25.3592 -25.3592 -13.5971 -13.5969 -8.9741 -8.9651 -8.7303 -8.7219 -8.6667 -8.6571 -1.2452 -1.2450 0.5145 0.5188 0.5989 0.6038 1.2753 1.2768 7.4798 7.4812 7.7172 7.7179 10.4757 10.4769 11.3327 11.3339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0085 0.2827 ( 1779 PWs) bands (ev): -25.3475 -25.3475 -13.5768 -13.5766 -9.0236 -9.0150 -8.7703 -8.7616 -8.6578 -8.6517 -1.5759 -1.5755 0.3437 0.3444 0.6073 0.6078 1.6058 1.6064 7.9058 7.9078 8.3036 8.3048 10.2389 10.2401 11.3141 11.3161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0085 0.4281 ( 1764 PWs) bands (ev): -25.3378 -25.3378 -13.5626 -13.5625 -9.0754 -9.0722 -8.7851 -8.7820 -8.6438 -8.6423 -1.7937 -1.7931 0.2088 0.2097 0.6518 0.6525 1.7520 1.7525 8.0525 8.0541 8.9066 8.9073 10.3772 10.3777 11.3765 11.3777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0085-0.4444 ( 1768 PWs) bands (ev): -25.3377 -25.3377 -13.5650 -13.5649 -9.0752 -9.0712 -8.7850 -8.7810 -8.6426 -8.6407 -1.7415 -1.7410 0.1073 0.1081 0.6695 0.6705 1.7332 1.7337 7.9523 7.9539 8.9831 8.9837 10.7853 10.7861 11.6377 11.6396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0085-0.2989 ( 1773 PWs) bands (ev): -25.3471 -25.3471 -13.5821 -13.5819 -9.0217 -9.0121 -8.7700 -8.7603 -8.6560 -8.6490 -1.4174 -1.4169 0.0139 0.0150 0.6728 0.6741 1.6060 1.6064 7.7245 7.7265 8.4084 8.4093 11.0992 11.1006 11.7499 11.7515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0085-0.1535 ( 1770 PWs) bands (ev): -25.3589 -25.3589 -13.6013 -13.6012 -8.9715 -8.9619 -8.7270 -8.7208 -8.6681 -8.6570 -1.0498 -1.0492 0.0513 0.0527 0.6965 0.6974 1.3732 1.3736 7.4411 7.4435 7.7008 7.7022 10.9040 10.9053 11.6548 11.6571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1346-0.0162 ( 1777 PWs) bands (ev): -25.3599 -25.3599 -13.5994 -13.5993 -8.9686 -8.9667 -8.7215 -8.7202 -8.6679 -8.6643 -1.1664 -1.1663 0.5370 0.5374 0.5545 0.5554 1.2137 1.2140 7.4245 7.4255 7.7661 7.7661 10.2599 10.2601 11.5669 11.5672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1346 0.1292 ( 1777 PWs) bands (ev): -25.3550 -25.3550 -13.5860 -13.5858 -8.9818 -8.9783 -8.7364 -8.7363 -8.6818 -8.6786 -1.3591 -1.3590 0.5332 0.5333 0.6017 0.6028 1.3119 1.3138 7.7221 7.7222 7.9311 7.9311 10.3757 10.3763 11.0369 11.0371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1346 0.2746 ( 1776 PWs) bands (ev): -25.3435 -25.3435 -13.5623 -13.5620 -9.0292 -9.0235 -8.7766 -8.7725 -8.6851 -8.6837 -1.6110 -1.6108 0.3548 0.3553 0.5303 0.5303 1.6270 1.6275 8.1747 8.1747 8.3897 8.3905 10.4997 10.5004 10.6148 10.6150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1346 0.4200 ( 1770 PWs) bands (ev): -25.3339 -25.3339 -13.5461 -13.5460 -9.0818 -9.0802 -8.7931 -8.7919 -8.6782 -8.6780 -1.7765 -1.7762 0.2054 0.2067 0.5300 0.5300 1.7535 1.7536 8.2718 8.2719 8.8342 8.8349 10.6547 10.6552 10.9585 10.9592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1346-0.4525 ( 1777 PWs) bands (ev): -25.3336 -25.3336 -13.5496 -13.5496 -9.0824 -9.0779 -8.7949 -8.7908 -8.6778 -8.6770 -1.6985 -1.6981 0.0567 0.0582 0.5343 0.5343 1.7624 1.7625 8.1235 8.1236 8.8990 8.8991 11.2034 11.2043 11.6230 11.6240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1346-0.3071 ( 1774 PWs) bands (ev): -25.3428 -25.3428 -13.5700 -13.5699 -9.0282 -9.0189 -8.7783 -8.7716 -8.6855 -8.6826 -1.3801 -1.3794 -0.0855 -0.0835 0.5399 0.5399 1.7057 1.7060 7.9050 7.9052 8.4788 8.4801 11.4248 11.4254 11.7918 11.7931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1346-0.1617 ( 1767 PWs) bands (ev): -25.3544 -25.3544 -13.5922 -13.5921 -8.9814 -8.9740 -8.7315 -8.7298 -8.6910 -8.6814 -1.1159 -1.1151 0.0469 0.0492 0.5417 0.5417 1.5275 1.5283 7.7618 7.7621 7.7766 7.7781 10.5784 10.5788 11.8839 12.1143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2778-0.0244 ( 1772 PWs) bands (ev): -25.3497 -25.3497 -13.5850 -13.5850 -9.0076 -9.0056 -8.7584 -8.7557 -8.6670 -8.6626 -1.3840 -1.3837 0.2674 0.2690 0.6497 0.6509 1.4334 1.4343 7.7788 7.7804 8.3518 8.3523 10.0129 10.0133 11.3209 11.3214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2778 0.1210 ( 1777 PWs) bands (ev): -25.3451 -25.3451 -13.5681 -13.5680 -9.0185 -9.0132 -8.7723 -8.7666 -8.6934 -8.6910 -1.4808 -1.4804 0.2888 0.2906 0.5685 0.5692 1.5195 1.5220 8.0373 8.0389 8.4260 8.4271 10.2566 10.2588 10.8026 10.8039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2778 0.2665 ( 1775 PWs) bands (ev): -25.3339 -25.3339 -13.5341 -13.5339 -9.0599 -9.0515 -8.8322 -8.8225 -8.7077 -8.7058 -1.6172 -1.6168 0.1702 0.1716 0.4429 0.4437 1.7189 1.7204 8.2438 8.2450 8.7601 8.7614 10.3158 10.3178 11.2634 11.2689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2778 0.4119 ( 1761 PWs) bands (ev): -25.3247 -25.3247 -13.5085 -13.5083 -9.1114 -9.1078 -8.8686 -8.8649 -8.7026 -8.7015 -1.7248 -1.7245 0.0520 0.0535 0.4285 0.4296 1.8038 1.8044 8.1014 8.1021 9.1026 9.1029 10.7122 10.7133 11.5001 11.5028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2778-0.4606 ( 1763 PWs) bands (ev): -25.3243 -25.3243 -13.5110 -13.5109 -9.1132 -9.1081 -8.8702 -8.8645 -8.7039 -8.7021 -1.6598 -1.6594 -0.0767 -0.0748 0.4272 0.4284 1.8507 1.8514 8.0132 8.0143 9.1392 9.1401 11.2250 11.2261 11.7184 11.7209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2778-0.3152 ( 1764 PWs) bands (ev): -25.3331 -25.3331 -13.5396 -13.5395 -9.0629 -9.0521 -8.8358 -8.8232 -8.7108 -8.7070 -1.4392 -1.4383 -0.1683 -0.1659 0.4331 0.4344 1.8505 1.8516 8.0070 8.0087 8.8502 8.8517 11.0958 11.0973 11.8354 11.8373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2778-0.1698 ( 1764 PWs) bands (ev): -25.3444 -25.3444 -13.5724 -13.5724 -9.0210 -9.0131 -8.7752 -8.7657 -8.6988 -8.6918 -1.3245 -1.3236 0.0211 0.0231 0.4709 0.4723 1.7001 1.7015 7.9300 7.9325 8.4140 8.4150 10.3345 10.3356 11.8190 11.8194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4209-0.0325 ( 1763 PWs) bands (ev): -25.3413 -25.3413 -13.5761 -13.5760 -9.0536 -9.0442 -8.7828 -8.7714 -8.6576 -8.6529 -1.5286 -1.5284 0.0961 0.0978 0.6977 0.6992 1.5468 1.5475 7.9705 7.9727 8.8065 8.8072 10.1990 10.1995 11.2029 11.2037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4209 0.1129 ( 1780 PWs) bands (ev): -25.3368 -25.3368 -13.5571 -13.5570 -9.0632 -9.0535 -8.7962 -8.7858 -8.6925 -8.6837 -1.5473 -1.5464 0.0859 0.0884 0.5566 0.5572 1.6223 1.6247 8.2245 8.2264 8.6313 8.6321 10.5231 10.5243 10.9914 10.9928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4209 0.2583 ( 1768 PWs) bands (ev): -25.3259 -25.3259 -13.5135 -13.5133 -9.1022 -9.0893 -8.8799 -8.8658 -8.7071 -8.7011 -1.6074 -1.6066 -0.0300 -0.0279 0.4390 0.4394 1.7682 1.7697 8.0786 8.0792 8.9350 8.9361 10.8307 10.8332 11.5238 11.5276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4209 0.4038 ( 1763 PWs) bands (ev): -25.3171 -25.3171 -13.4778 -13.4777 -9.1507 -9.1437 -8.9411 -8.9341 -8.7003 -8.6976 -1.6974 -1.6971 -0.0941 -0.0926 0.4254 0.4265 1.8530 1.8537 7.7645 7.7652 9.3051 9.3054 10.9937 10.9952 11.4220 11.4249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4209-0.4687 ( 1764 PWs) bands (ev): -25.3169 -25.3169 -13.4778 -13.4777 -9.1530 -9.1476 -8.9424 -8.9364 -8.7012 -8.7000 -1.6837 -1.6830 -0.1428 -0.1412 0.4203 0.4220 1.9321 1.9329 7.7337 7.7348 9.3424 9.3437 10.9669 10.9687 11.4509 11.4553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4209-0.3233 ( 1760 PWs) bands (ev): -25.3254 -25.3254 -13.5135 -13.5134 -9.1086 -9.0955 -8.8868 -8.8717 -8.7076 -8.7053 -1.5668 -1.5656 -0.1534 -0.1514 0.4254 0.4274 1.9481 1.9495 7.9450 7.9469 9.0962 9.0985 10.9372 10.9382 11.4472 11.4505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4209-0.1779 ( 1758 PWs) bands (ev): -25.3363 -25.3363 -13.5571 -13.5569 -9.0685 -9.0566 -8.8068 -8.7927 -8.6883 -8.6863 -1.5087 -1.5077 -0.0170 -0.0157 0.5163 0.5186 1.7897 1.7914 8.0427 8.0453 8.8229 8.8243 10.5181 10.5197 11.3696 11.3701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4378 0.0162 ( 1760 PWs) bands (ev): -25.3412 -25.3412 -13.5791 -13.5788 -9.0569 -9.0366 -8.7883 -8.7647 -8.6568 -8.6512 -1.4737 -1.4732 -0.0071 -0.0054 0.7204 0.7224 1.5304 1.5312 7.8528 7.8549 8.8741 8.8752 10.6845 10.6847 11.3147 11.3165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4378 0.1617 ( 1767 PWs) bands (ev): -25.3364 -25.3364 -13.5610 -13.5608 -9.0649 -9.0479 -8.7989 -8.7833 -8.6916 -8.6838 -1.4536 -1.4524 -0.0754 -0.0728 0.5614 0.5619 1.6363 1.6375 8.1150 8.1165 8.6367 8.6378 10.9997 11.0006 11.6395 11.6412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4378 0.3071 ( 1767 PWs) bands (ev): -25.3256 -25.3256 -13.5162 -13.5161 -9.1045 -9.0894 -8.8816 -8.8661 -8.7082 -8.7017 -1.5317 -1.5306 -0.1613 -0.1590 0.4469 0.4475 1.8058 1.8066 7.9707 7.9718 8.9643 8.9659 11.3812 11.3844 11.6177 11.6230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4378 0.4525 ( 1760 PWs) bands (ev): -25.3168 -25.3168 -13.4778 -13.4777 -9.1549 -9.1469 -8.9449 -8.9363 -8.7014 -8.6990 -1.6769 -1.6759 -0.1409 -0.1393 0.4341 0.4354 1.9204 1.9210 7.6505 7.6516 9.3829 9.3837 11.0105 11.0129 11.4031 11.4082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4378-0.4200 ( 1762 PWs) bands (ev): -25.3168 -25.3168 -13.4758 -13.4757 -9.1555 -9.1508 -8.9462 -8.9413 -8.7030 -8.7016 -1.7156 -1.7142 -0.0905 -0.0891 0.4126 0.4145 2.0031 2.0040 7.6567 7.6575 9.3469 9.3482 10.7551 10.7569 11.3443 11.3483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4378-0.2746 ( 1759 PWs) bands (ev): -25.3255 -25.3255 -13.5117 -13.5115 -9.1099 -9.0956 -8.8893 -8.8742 -8.7105 -8.7058 -1.6236 -1.6222 -0.0349 -0.0329 0.3898 0.3920 1.9849 1.9864 7.9672 7.9682 8.9811 8.9837 10.6603 10.6626 11.4106 11.4122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4378-0.1292 ( 1762 PWs) bands (ev): -25.3363 -25.3363 -13.5575 -13.5573 -9.0711 -9.0523 -8.8101 -8.7894 -8.6891 -8.6855 -1.5233 -1.5225 0.0069 0.0082 0.5236 0.5262 1.7787 1.7806 8.0173 8.0194 8.8149 8.8165 10.6846 10.6878 11.2510 11.2532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2947 0.0081 ( 1766 PWs) bands (ev): -25.3493 -25.3493 -13.5915 -13.5912 -9.0145 -8.9869 -8.7715 -8.7393 -8.6676 -8.6596 -1.2289 -1.2284 -0.0525 -0.0507 0.7389 0.7418 1.4202 1.4218 7.5558 7.5574 8.4448 8.4457 11.1829 11.1859 11.4361 11.4391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2947 0.1535 ( 1772 PWs) bands (ev): -25.3443 -25.3443 -13.5769 -13.5766 -9.0219 -9.0005 -8.7760 -8.7604 -8.6972 -8.6898 -1.2372 -1.2362 -0.1456 -0.1429 0.5778 0.5785 1.5970 1.5976 7.8444 7.8462 8.3831 8.3841 11.3636 11.3669 11.8113 11.8164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2947 0.2989 ( 1770 PWs) bands (ev): -25.3332 -25.3332 -13.5401 -13.5399 -9.0645 -9.0516 -8.8368 -8.8238 -8.7134 -8.7033 -1.4470 -1.4458 -0.1429 -0.1406 0.4630 0.4640 1.8191 1.8195 7.9540 7.9562 8.8102 8.8114 11.0625 11.0637 11.9582 11.9600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2947 0.4444 ( 1760 PWs) bands (ev): -25.3242 -25.3242 -13.5085 -13.5084 -9.1200 -9.1143 -8.8804 -8.8735 -8.7036 -8.7014 -1.6762 -1.6748 -0.0663 -0.0650 0.4558 0.4575 1.9528 1.9534 7.7872 7.7891 9.3258 9.3269 10.8170 10.8175 11.5544 11.5573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2947-0.4281 ( 1762 PWs) bands (ev): -25.3242 -25.3242 -13.5066 -13.5064 -9.1194 -9.1161 -8.8804 -8.8775 -8.7056 -8.7032 -1.7225 -1.7209 0.0313 0.0322 0.4104 0.4124 2.0030 2.0038 7.8246 7.8263 9.2437 9.2447 10.5693 10.5698 11.4390 11.4404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2947-0.2827 ( 1765 PWs) bands (ev): -25.3333 -25.3333 -13.5357 -13.5354 -9.0670 -9.0551 -8.8391 -8.8281 -8.7171 -8.7070 -1.5745 -1.5732 0.1787 0.1815 0.2852 0.2884 1.9211 1.9222 8.0697 8.0715 8.6987 8.7007 10.3222 10.3246 11.7783 11.7792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2947-0.1373 ( 1768 PWs) bands (ev): -25.3444 -25.3444 -13.5734 -13.5731 -9.0264 -9.0040 -8.7813 -8.7580 -8.7012 -8.6907 -1.3651 -1.3644 0.0846 0.0866 0.4950 0.4974 1.6656 1.6672 7.8432 7.8447 8.4478 8.4489 10.5452 10.5481 11.7124 11.7144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1516 0.0000 ( 1765 PWs) bands (ev): -25.3595 -25.3595 -13.6045 -13.6042 -8.9731 -8.9518 -8.7281 -8.7021 -8.6761 -8.6642 -1.0065 -1.0062 0.0593 0.0611 0.7787 0.7825 1.2403 1.2427 7.2703 7.2710 7.8269 7.8281 11.0193 11.0214 11.6488 11.6531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1516 0.1454 ( 1772 PWs) bands (ev): -25.3544 -25.3544 -13.5929 -13.5927 -8.9847 -8.9688 -8.7321 -8.7212 -8.7008 -8.6784 -1.1584 -1.1578 0.0980 0.1001 0.5922 0.5933 1.4782 1.4790 7.6066 7.6088 7.8918 7.8933 10.7697 10.7717 11.8137 11.8152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1516 0.2908 ( 1762 PWs) bands (ev): -25.3428 -25.3428 -13.5669 -13.5667 -9.0325 -9.0239 -8.7816 -8.7721 -8.6931 -8.6790 -1.4887 -1.4879 0.1272 0.1285 0.4999 0.5009 1.7443 1.7446 7.9231 7.9261 8.4528 8.4539 10.4845 10.4860 11.9637 11.9669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1516 0.4362 ( 1757 PWs) bands (ev): -25.3335 -25.3335 -13.5461 -13.5460 -9.0880 -9.0848 -8.8061 -8.8029 -8.6770 -8.6740 -1.7372 -1.7360 0.1089 0.1095 0.5422 0.5437 1.8784 1.8788 7.9547 7.9571 9.0576 9.0586 10.5745 10.5757 11.5738 11.5748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1516-0.4362 ( 1757 PWs) bands (ev): -25.3335 -25.3335 -13.5461 -13.5460 -9.0880 -9.0848 -8.8061 -8.8029 -8.6770 -8.6740 -1.7372 -1.7360 0.1089 0.1095 0.5422 0.5437 1.8784 1.8788 7.9547 7.9571 9.0576 9.0586 10.5745 10.5757 11.5738 11.5748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1516-0.2908 ( 1762 PWs) bands (ev): -25.3428 -25.3428 -13.5669 -13.5667 -9.0325 -9.0239 -8.7816 -8.7721 -8.6931 -8.6790 -1.4887 -1.4879 0.1272 0.1285 0.4999 0.5009 1.7443 1.7446 7.9231 7.9261 8.4528 8.4539 10.4845 10.4860 11.9637 11.9670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1516-0.1454 ( 1772 PWs) bands (ev): -25.3544 -25.3544 -13.5929 -13.5927 -8.9847 -8.9688 -8.7321 -8.7212 -8.7008 -8.6784 -1.1584 -1.1578 0.0980 0.1001 0.5922 0.5933 1.4782 1.4790 7.6066 7.6088 7.8918 7.8933 10.7697 10.7717 11.8137 11.8152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0169-0.0162 ( 1767 PWs) bands (ev): -25.3538 -25.3538 -13.6008 -13.6006 -8.9958 -8.9849 -8.7421 -8.7321 -8.6459 -8.6433 -1.3085 -1.3081 0.1575 0.1581 0.8047 0.8060 1.3349 1.3364 7.5184 7.5193 8.2615 8.2622 10.6848 10.6861 11.0874 11.0890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0169 0.1292 ( 1781 PWs) bands (ev): -25.3490 -25.3490 -13.5829 -13.5827 -9.0137 -9.0010 -8.7709 -8.7574 -8.6624 -8.6579 -1.4397 -1.4394 0.2710 0.2731 0.6343 0.6366 1.5168 1.5194 7.7721 7.7730 8.3378 8.3386 10.2492 10.2502 11.1687 11.1704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0169 0.2746 ( 1774 PWs) bands (ev): -25.3377 -25.3377 -13.5478 -13.5475 -9.0643 -9.0507 -8.8433 -8.8282 -8.6651 -8.6612 -1.6019 -1.6011 0.1911 0.1921 0.5605 0.5612 1.7377 1.7395 7.9233 7.9246 8.7149 8.7162 10.0496 10.0505 11.7619 11.7669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0169 0.4200 ( 1762 PWs) bands (ev): -25.3285 -25.3285 -13.5216 -13.5215 -9.1174 -9.1120 -8.8832 -8.8773 -8.6562 -8.6551 -1.7092 -1.7083 0.0658 0.0663 0.6176 0.6183 1.7944 1.7954 7.7320 7.7332 9.1918 9.1924 10.4527 10.4530 11.6155 11.6177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0169-0.4525 ( 1768 PWs) bands (ev): -25.3283 -25.3283 -13.5247 -13.5246 -9.1181 -9.1122 -8.8814 -8.8746 -8.6551 -8.6536 -1.6313 -1.6306 -0.0749 -0.0736 0.6477 0.6489 1.7606 1.7611 7.6688 7.6707 9.3018 9.3026 10.9959 10.9963 11.5355 11.5377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0169-0.3071 ( 1762 PWs) bands (ev): -25.3372 -25.3372 -13.5544 -13.5543 -9.0634 -9.0496 -8.8404 -8.8245 -8.6628 -8.6577 -1.3842 -1.3832 -0.2080 -0.2059 0.6461 0.6477 1.6937 1.6943 7.7277 7.7302 8.8945 8.8956 11.2055 11.2071 11.8621 11.8658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0169-0.1617 ( 1771 PWs) bands (ev): -25.3486 -25.3486 -13.5882 -13.5881 -9.0109 -8.9987 -8.7686 -8.7574 -8.6615 -8.6550 -1.2370 -1.2360 -0.1040 -0.1022 0.6824 0.6838 1.5397 1.5407 7.6737 7.6760 8.3578 8.3587 10.9285 10.9293 11.6717 11.6729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1262-0.0244 ( 1772 PWs) bands (ev): -25.3497 -25.3497 -13.5850 -13.5850 -9.0076 -9.0056 -8.7584 -8.7557 -8.6670 -8.6626 -1.3840 -1.3837 0.2674 0.2690 0.6497 0.6509 1.4334 1.4343 7.7788 7.7804 8.3518 8.3523 10.0129 10.0133 11.3209 11.3214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1262 0.1210 ( 1777 PWs) bands (ev): -25.3451 -25.3451 -13.5681 -13.5680 -9.0185 -9.0132 -8.7723 -8.7666 -8.6934 -8.6910 -1.4808 -1.4804 0.2888 0.2906 0.5685 0.5692 1.5195 1.5220 8.0373 8.0389 8.4260 8.4271 10.2566 10.2588 10.8026 10.8039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1262 0.2665 ( 1775 PWs) bands (ev): -25.3339 -25.3339 -13.5341 -13.5339 -9.0599 -9.0515 -8.8322 -8.8225 -8.7077 -8.7058 -1.6172 -1.6168 0.1702 0.1716 0.4429 0.4437 1.7189 1.7204 8.2438 8.2450 8.7601 8.7614 10.3158 10.3178 11.2634 11.2689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1262 0.4119 ( 1761 PWs) bands (ev): -25.3247 -25.3247 -13.5085 -13.5083 -9.1114 -9.1078 -8.8686 -8.8649 -8.7026 -8.7015 -1.7248 -1.7245 0.0520 0.0535 0.4285 0.4296 1.8038 1.8044 8.1014 8.1021 9.1026 9.1029 10.7122 10.7133 11.5001 11.5028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1262-0.4606 ( 1763 PWs) bands (ev): -25.3243 -25.3243 -13.5110 -13.5109 -9.1132 -9.1081 -8.8702 -8.8645 -8.7039 -8.7021 -1.6598 -1.6594 -0.0767 -0.0748 0.4272 0.4284 1.8507 1.8514 8.0132 8.0143 9.1392 9.1401 11.2250 11.2261 11.7184 11.7209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1262-0.3152 ( 1764 PWs) bands (ev): -25.3331 -25.3331 -13.5396 -13.5395 -9.0629 -9.0521 -8.8358 -8.8232 -8.7108 -8.7070 -1.4392 -1.4383 -0.1683 -0.1659 0.4331 0.4344 1.8505 1.8516 8.0070 8.0087 8.8502 8.8517 11.0958 11.0973 11.8354 11.8373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1262-0.1698 ( 1764 PWs) bands (ev): -25.3444 -25.3444 -13.5724 -13.5724 -9.0210 -9.0131 -8.7752 -8.7657 -8.6988 -8.6918 -1.3245 -1.3236 0.0211 0.0231 0.4709 0.4723 1.7001 1.7015 7.9300 7.9325 8.4140 8.4150 10.3345 10.3356 11.8189 11.8194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2693-0.0325 ( 1768 PWs) bands (ev): -25.3400 -25.3400 -13.5559 -13.5558 -9.0493 -9.0469 -8.8209 -8.8197 -8.6767 -8.6727 -1.4536 -1.4534 0.1866 0.1866 0.5760 0.5771 1.5449 1.5450 7.9154 7.9157 8.6808 8.6809 9.8257 9.8258 11.9710 12.1472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2693 0.1129 ( 1762 PWs) bands (ev): -25.3354 -25.3354 -13.5399 -13.5398 -9.0484 -9.0467 -8.8134 -8.8124 -8.7220 -8.7188 -1.5106 -1.5100 0.1708 0.1708 0.4302 0.4312 1.6112 1.6132 8.2045 8.2055 8.7162 8.7163 10.1508 10.1522 11.5513 11.5524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2693 0.2583 ( 1765 PWs) bands (ev): -25.3247 -25.3247 -13.5047 -13.5046 -9.0694 -9.0680 -8.8217 -8.8211 -8.7892 -8.7878 -1.6422 -1.6415 0.1297 0.1298 0.1456 0.1457 1.8000 1.8011 8.6595 8.6596 8.8129 8.8134 10.7605 10.7677 11.4989 11.4990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2693 0.4038 ( 1774 PWs) bands (ev): -25.3157 -25.3157 -13.4767 -13.4766 -9.1141 -9.1121 -8.8641 -8.8617 -8.7847 -8.7845 -1.7754 -1.7752 -0.0159 -0.0148 0.1251 0.1251 1.9235 1.9235 8.5613 8.5614 9.0835 9.0838 11.1208 11.1250 11.6667 11.6681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2693-0.4687 ( 1761 PWs) bands (ev): -25.3153 -25.3153 -13.4773 -13.4773 -9.1176 -9.1137 -8.8678 -8.8638 -8.7879 -8.7877 -1.7529 -1.7527 -0.0986 -0.0968 0.1304 0.1304 2.0289 2.0296 8.5064 8.5066 8.9904 8.9912 11.3670 11.3674 11.9475 11.9493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2693-0.3233 ( 1771 PWs) bands (ev): -25.3239 -25.3239 -13.5062 -13.5062 -9.0772 -9.0720 -8.8280 -8.8261 -8.7987 -8.7951 -1.5805 -1.5796 -0.0804 -0.0779 0.1556 0.1556 2.0451 2.0464 8.5234 8.5236 8.6795 8.6815 11.0256 11.0261 11.8440 11.8455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2693-0.1779 ( 1776 PWs) bands (ev): -25.3349 -25.3349 -13.5411 -13.5410 -9.0543 -9.0506 -8.8190 -8.8172 -8.7297 -8.7237 -1.4558 -1.4548 0.1797 0.1799 0.2020 0.2048 1.8538 1.8554 8.1604 8.1624 8.5961 8.5962 10.2164 10.2168 12.0591 12.0596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4124-0.0406 ( 1771 PWs) bands (ev): -25.3320 -25.3320 -13.5354 -13.5352 -9.0997 -9.0852 -8.8744 -8.8578 -8.6718 -8.6679 -1.4876 -1.4874 0.0264 0.0280 0.6267 0.6282 1.5685 1.5687 7.7423 7.7441 8.9942 8.9947 10.3016 10.3022 12.0094 12.0105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4124 0.1048 ( 1767 PWs) bands (ev): -25.3275 -25.3275 -13.5196 -13.5195 -9.0946 -9.0833 -8.8604 -8.8471 -8.7231 -8.7155 -1.5298 -1.5286 0.0136 0.0154 0.3968 0.3980 1.6685 1.6702 8.0809 8.0832 8.8741 8.8742 10.6189 10.6192 11.7715 11.7731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4124 0.2502 ( 1767 PWs) bands (ev): -25.3169 -25.3169 -13.4817 -13.4816 -9.1030 -9.0960 -8.8607 -8.8544 -8.8024 -8.7917 -1.6782 -1.6770 -0.0606 -0.0579 0.1130 0.1147 1.8866 1.8874 8.6355 8.6378 8.8005 8.8037 11.3988 11.4092 11.6684 11.6775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4124 0.3956 ( 1751 PWs) bands (ev): -25.3082 -25.3082 -13.4499 -13.4498 -9.1342 -9.1299 -8.9054 -8.9035 -8.7987 -8.7951 -1.8392 -1.8385 -0.1571 -0.1548 0.0449 0.0466 2.0470 2.0473 8.4609 8.4614 9.2728 9.2733 11.4921 11.4974 11.8464 11.8539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4124-0.4768 ( 1749 PWs) bands (ev): -25.3080 -25.3080 -13.4488 -13.4487 -9.1369 -9.1347 -8.9094 -8.9073 -8.8007 -8.7992 -1.8513 -1.8506 -0.1766 -0.1747 0.0483 0.0499 2.1604 2.1611 8.4239 8.4245 9.2289 9.2300 11.2506 11.2546 11.9653 11.9718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4124-0.3314 ( 1758 PWs) bands (ev): -25.3164 -25.3164 -13.4792 -13.4791 -9.1112 -9.1048 -8.8739 -8.8666 -8.8010 -8.7990 -1.7031 -1.7019 -0.1049 -0.1033 0.1100 0.1114 2.1416 2.1428 8.4050 8.4060 8.9351 8.9370 11.0422 11.0442 11.7434 11.7494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4124-0.1860 ( 1768 PWs) bands (ev): -25.3271 -25.3271 -13.5177 -13.5175 -9.1017 -9.0894 -8.8709 -8.8563 -8.7236 -8.7213 -1.5454 -1.5442 -0.0051 -0.0040 0.3410 0.3435 1.8940 1.8956 7.9798 7.9820 8.9354 8.9363 10.6545 10.6554 11.5321 11.5332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4463 0.0081 ( 1765 PWs) bands (ev): -25.3317 -25.3317 -13.5391 -13.5388 -9.1059 -9.0739 -8.8832 -8.8464 -8.6715 -8.6657 -1.4096 -1.4092 -0.1128 -0.1105 0.6604 0.6624 1.5397 1.5402 7.6411 7.6438 9.1267 9.1278 10.9004 10.9012 11.7982 11.7994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4463 0.1535 ( 1761 PWs) bands (ev): -25.3271 -25.3271 -13.5227 -13.5224 -9.1008 -9.0757 -8.8696 -8.8398 -8.7250 -8.7161 -1.4650 -1.4636 -0.1112 -0.1086 0.4003 0.4016 1.7143 1.7154 7.9874 7.9903 8.8907 8.8914 11.1998 11.2008 12.0594 12.0652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4463 0.2989 ( 1753 PWs) bands (ev): -25.3165 -25.3165 -13.4827 -13.4825 -9.1084 -9.0961 -8.8662 -8.8558 -8.8053 -8.7946 -1.6555 -1.6540 -0.1248 -0.1221 0.1195 0.1203 1.9813 1.9820 8.5024 8.5030 8.7544 8.7567 11.7101 11.7164 11.9242 11.9256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4463 0.4444 ( 1758 PWs) bands (ev): -25.3080 -25.3080 -13.4488 -13.4488 -9.1398 -9.1337 -8.9134 -8.9075 -8.8006 -8.7969 -1.8428 -1.8414 -0.1774 -0.1748 0.0616 0.0633 2.1511 2.1518 8.2556 8.2564 9.3321 9.3332 11.2550 11.2595 12.0314 12.0407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4463-0.4281 ( 1755 PWs) bands (ev): -25.3079 -25.3079 -13.4474 -13.4473 -9.1405 -9.1380 -8.9135 -8.9121 -8.8018 -8.7996 -1.8641 -1.8627 -0.1558 -0.1534 0.0544 0.0567 2.2192 2.2200 8.2557 8.2564 9.3205 9.3216 11.0050 11.0089 11.9909 11.9983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4463-0.2827 ( 1758 PWs) bands (ev): -25.3164 -25.3164 -13.4795 -13.4793 -9.1138 -9.1026 -8.8758 -8.8660 -8.8020 -8.7972 -1.7059 -1.7044 -0.0763 -0.0743 0.1021 0.1035 2.1325 2.1335 8.3563 8.3570 8.9314 8.9336 10.9878 10.9898 11.8288 11.8352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4463-0.1373 ( 1762 PWs) bands (ev): -25.3270 -25.3270 -13.5202 -13.5199 -9.1062 -9.0803 -8.8774 -8.8467 -8.7231 -8.7182 -1.5055 -1.5043 -0.0922 -0.0903 0.3939 0.3960 1.8413 1.8427 7.9051 7.9077 9.0345 9.0360 11.2068 11.2084 11.2846 11.2861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3031 0.0000 ( 1760 PWs) bands (ev): -25.3395 -25.3395 -13.5641 -13.5637 -9.0614 -9.0212 -8.8422 -8.7948 -8.6767 -8.6678 -1.2595 -1.2591 -0.1849 -0.1823 0.6805 0.6831 1.4978 1.4988 7.6214 7.6241 8.8965 8.8976 11.3152 11.3179 11.7197 11.7220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3031 0.1454 ( 1767 PWs) bands (ev): -25.3347 -25.3347 -13.5467 -13.5463 -9.0617 -9.0303 -8.8341 -8.7953 -8.7290 -8.7188 -1.3569 -1.3556 -0.1279 -0.1251 0.4282 0.4297 1.7351 1.7361 7.9464 7.9490 8.7497 8.7508 11.2647 11.2690 11.6690 11.6711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3031 0.2908 ( 1767 PWs) bands (ev): -25.3239 -25.3239 -13.5068 -13.5066 -9.0815 -9.0689 -8.8310 -8.8275 -8.8031 -8.7869 -1.5884 -1.5869 -0.0232 -0.0204 0.1513 0.1519 2.0196 2.0204 8.3636 8.3652 8.7236 8.7260 10.9561 10.9571 11.9408 11.9437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3031 0.4362 ( 1759 PWs) bands (ev): -25.3152 -25.3152 -13.4742 -13.4742 -9.1257 -9.1212 -8.8833 -8.8778 -8.7864 -8.7828 -1.7787 -1.7769 -0.0711 -0.0690 0.1593 0.1618 2.1580 2.1588 8.0760 8.0772 9.3231 9.3242 10.7771 10.7794 11.8782 11.8840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3031-0.4362 ( 1759 PWs) bands (ev): -25.3152 -25.3152 -13.4742 -13.4742 -9.1257 -9.1212 -8.8833 -8.8778 -8.7864 -8.7828 -1.7787 -1.7769 -0.0711 -0.0690 0.1593 0.1618 2.1580 2.1588 8.0760 8.0772 9.3230 9.3242 10.7771 10.7794 11.8781 11.8840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3031-0.2908 ( 1767 PWs) bands (ev): -25.3239 -25.3239 -13.5068 -13.5066 -9.0815 -9.0689 -8.8310 -8.8275 -8.8031 -8.7869 -1.5884 -1.5869 -0.0232 -0.0204 0.1513 0.1519 2.0196 2.0204 8.3636 8.3652 8.7236 8.7260 10.9561 10.9571 11.9408 11.9437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3031-0.1454 ( 1767 PWs) bands (ev): -25.3347 -25.3347 -13.5467 -13.5463 -9.0617 -9.0303 -8.8341 -8.7953 -8.7290 -8.7188 -1.3569 -1.3556 -0.1279 -0.1251 0.4282 0.4297 1.7351 1.7361 7.9464 7.9490 8.7497 8.7508 11.2647 11.2690 11.6690 11.6711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1600-0.0081 ( 1766 PWs) bands (ev): -25.3493 -25.3493 -13.5915 -13.5912 -9.0145 -8.9869 -8.7715 -8.7393 -8.6676 -8.6596 -1.2289 -1.2284 -0.0525 -0.0507 0.7389 0.7418 1.4202 1.4218 7.5558 7.5574 8.4448 8.4457 11.1829 11.1859 11.4361 11.4391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1600 0.1373 ( 1768 PWs) bands (ev): -25.3444 -25.3444 -13.5734 -13.5731 -9.0264 -9.0040 -8.7813 -8.7580 -8.7012 -8.6907 -1.3651 -1.3644 0.0846 0.0866 0.4950 0.4974 1.6656 1.6672 7.8432 7.8447 8.4478 8.4489 10.5452 10.5481 11.7124 11.7144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1600 0.2827 ( 1765 PWs) bands (ev): -25.3333 -25.3333 -13.5357 -13.5354 -9.0670 -9.0551 -8.8391 -8.8281 -8.7171 -8.7070 -1.5745 -1.5732 0.1787 0.1815 0.2852 0.2884 1.9211 1.9222 8.0697 8.0715 8.6986 8.7007 10.3222 10.3246 11.7783 11.7792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1600 0.4281 ( 1762 PWs) bands (ev): -25.3242 -25.3242 -13.5066 -13.5064 -9.1194 -9.1161 -8.8804 -8.8775 -8.7056 -8.7032 -1.7225 -1.7209 0.0313 0.0322 0.4104 0.4124 2.0030 2.0038 7.8246 7.8263 9.2437 9.2447 10.5693 10.5698 11.4390 11.4404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1600-0.4444 ( 1760 PWs) bands (ev): -25.3242 -25.3242 -13.5085 -13.5084 -9.1200 -9.1143 -8.8804 -8.8735 -8.7036 -8.7014 -1.6762 -1.6748 -0.0663 -0.0650 0.4558 0.4575 1.9528 1.9534 7.7872 7.7891 9.3258 9.3269 10.8170 10.8175 11.5544 11.5573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1600-0.2989 ( 1770 PWs) bands (ev): -25.3332 -25.3332 -13.5401 -13.5399 -9.0645 -9.0516 -8.8368 -8.8238 -8.7134 -8.7033 -1.4470 -1.4458 -0.1429 -0.1406 0.4630 0.4640 1.8191 1.8195 7.9540 7.9562 8.8102 8.8114 11.0625 11.0637 11.9582 11.9600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1600-0.1535 ( 1772 PWs) bands (ev): -25.3443 -25.3443 -13.5769 -13.5766 -9.0219 -9.0005 -8.7760 -8.7604 -8.6972 -8.6898 -1.2372 -1.2362 -0.1456 -0.1429 0.5778 0.5785 1.5970 1.5976 7.8444 7.8462 8.3831 8.3841 11.3636 11.3669 11.8114 11.8169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0254-0.0244 ( 1775 PWs) bands (ev): -25.3455 -25.3455 -13.5953 -13.5952 -9.0346 -9.0303 -8.7514 -8.7473 -8.6313 -8.6305 -1.5413 -1.5411 0.0848 0.0851 0.7959 0.7963 1.4996 1.5002 7.8919 7.8924 8.7893 8.7897 10.3907 10.3911 11.0181 11.0187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0254 0.1210 ( 1763 PWs) bands (ev): -25.3407 -25.3407 -13.5737 -13.5735 -9.0558 -9.0444 -8.7920 -8.7787 -8.6520 -8.6484 -1.5586 -1.5579 0.0783 0.0803 0.6650 0.6668 1.6438 1.6463 8.0219 8.0227 8.7042 8.7045 10.4528 10.4538 11.0628 11.0641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0254 0.2665 ( 1760 PWs) bands (ev): -25.3297 -25.3297 -13.5267 -13.5265 -9.1093 -9.0922 -8.8950 -8.8761 -8.6591 -8.6563 -1.5915 -1.5905 -0.0186 -0.0167 0.6122 0.6134 1.7721 1.7741 7.7663 7.7668 8.9933 8.9947 10.5500 10.5509 11.6064 11.6070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0254 0.4119 ( 1757 PWs) bands (ev): -25.3208 -25.3208 -13.4892 -13.4891 -9.1632 -9.1552 -8.9592 -8.9507 -8.6532 -8.6523 -1.6464 -1.6458 -0.0647 -0.0642 0.6545 0.6549 1.7763 1.7772 7.4038 7.4040 9.3400 9.3406 10.7527 10.7533 11.2199 11.2203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0254-0.4606 ( 1754 PWs) bands (ev): -25.3207 -25.3207 -13.4905 -13.4905 -9.1638 -9.1559 -8.9578 -8.9490 -8.6526 -8.6518 -1.6082 -1.6078 -0.1280 -0.1269 0.6666 0.6674 1.7585 1.7588 7.3933 7.3944 9.3993 9.4000 10.9351 10.9355 11.2022 11.2033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0254-0.3152 ( 1761 PWs) bands (ev): -25.3295 -25.3295 -13.5297 -13.5296 -9.1096 -9.0927 -8.8927 -8.8737 -8.6578 -8.6551 -1.4967 -1.4957 -0.1782 -0.1759 0.6413 0.6428 1.7425 1.7438 7.7020 7.7039 9.1192 9.1207 11.0636 11.0643 11.4855 11.4888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0254-0.1698 ( 1764 PWs) bands (ev): -25.3405 -25.3405 -13.5761 -13.5760 -9.0549 -9.0439 -8.7908 -8.7787 -8.6507 -8.6474 -1.4850 -1.4841 -0.0492 -0.0474 0.6779 0.6795 1.6369 1.6386 7.9446 7.9467 8.7699 8.7710 10.6962 10.6969 11.3879 11.3881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1177-0.0325 ( 1763 PWs) bands (ev): -25.3413 -25.3413 -13.5761 -13.5760 -9.0536 -9.0442 -8.7828 -8.7714 -8.6576 -8.6529 -1.5286 -1.5284 0.0961 0.0978 0.6977 0.6992 1.5468 1.5475 7.9705 7.9727 8.8065 8.8072 10.1990 10.1995 11.2029 11.2037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1177 0.1129 ( 1780 PWs) bands (ev): -25.3368 -25.3368 -13.5571 -13.5570 -9.0632 -9.0535 -8.7962 -8.7858 -8.6925 -8.6837 -1.5473 -1.5464 0.0859 0.0884 0.5566 0.5572 1.6223 1.6247 8.2245 8.2264 8.6313 8.6321 10.5231 10.5243 10.9914 10.9928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1177 0.2583 ( 1768 PWs) bands (ev): -25.3259 -25.3259 -13.5135 -13.5133 -9.1022 -9.0893 -8.8799 -8.8658 -8.7071 -8.7011 -1.6074 -1.6066 -0.0300 -0.0279 0.4390 0.4394 1.7682 1.7697 8.0786 8.0792 8.9350 8.9361 10.8307 10.8332 11.5238 11.5276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1177 0.4038 ( 1763 PWs) bands (ev): -25.3171 -25.3171 -13.4778 -13.4777 -9.1507 -9.1437 -8.9411 -8.9341 -8.7003 -8.6976 -1.6974 -1.6971 -0.0941 -0.0926 0.4254 0.4265 1.8530 1.8537 7.7645 7.7652 9.3051 9.3054 10.9937 10.9952 11.4220 11.4249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1177-0.4687 ( 1764 PWs) bands (ev): -25.3169 -25.3169 -13.4778 -13.4777 -9.1530 -9.1476 -8.9424 -8.9364 -8.7012 -8.7000 -1.6837 -1.6830 -0.1428 -0.1412 0.4203 0.4220 1.9321 1.9329 7.7337 7.7348 9.3424 9.3437 10.9669 10.9687 11.4509 11.4553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1177-0.3233 ( 1760 PWs) bands (ev): -25.3254 -25.3254 -13.5135 -13.5134 -9.1086 -9.0955 -8.8868 -8.8717 -8.7076 -8.7053 -1.5668 -1.5656 -0.1534 -0.1514 0.4254 0.4274 1.9481 1.9495 7.9450 7.9469 9.0962 9.0985 10.9372 10.9382 11.4472 11.4505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1177-0.1779 ( 1758 PWs) bands (ev): -25.3363 -25.3363 -13.5571 -13.5569 -9.0685 -9.0566 -8.8068 -8.7927 -8.6883 -8.6863 -1.5087 -1.5077 -0.0170 -0.0157 0.5163 0.5186 1.7897 1.7914 8.0427 8.0453 8.8229 8.8243 10.5181 10.5197 11.3696 11.3701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2608-0.0406 ( 1771 PWs) bands (ev): -25.3320 -25.3320 -13.5354 -13.5352 -9.0997 -9.0852 -8.8744 -8.8578 -8.6718 -8.6679 -1.4876 -1.4874 0.0264 0.0280 0.6267 0.6282 1.5685 1.5687 7.7423 7.7441 8.9942 8.9947 10.3016 10.3022 12.0095 12.0105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2608 0.1048 ( 1767 PWs) bands (ev): -25.3275 -25.3275 -13.5196 -13.5195 -9.0946 -9.0833 -8.8604 -8.8471 -8.7231 -8.7155 -1.5298 -1.5286 0.0136 0.0154 0.3969 0.3980 1.6685 1.6702 8.0809 8.0832 8.8741 8.8742 10.6189 10.6192 11.7715 11.7731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2608 0.2502 ( 1767 PWs) bands (ev): -25.3169 -25.3169 -13.4817 -13.4816 -9.1030 -9.0960 -8.8607 -8.8544 -8.8024 -8.7917 -1.6782 -1.6770 -0.0606 -0.0579 0.1130 0.1147 1.8866 1.8874 8.6355 8.6378 8.8005 8.8037 11.3988 11.4092 11.6684 11.6775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2608 0.3956 ( 1751 PWs) bands (ev): -25.3082 -25.3082 -13.4499 -13.4498 -9.1342 -9.1299 -8.9054 -8.9035 -8.7987 -8.7951 -1.8392 -1.8385 -0.1571 -0.1548 0.0449 0.0466 2.0470 2.0473 8.4609 8.4614 9.2728 9.2733 11.4921 11.4974 11.8464 11.8539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2608-0.4768 ( 1749 PWs) bands (ev): -25.3080 -25.3080 -13.4488 -13.4487 -9.1369 -9.1347 -8.9094 -8.9073 -8.8007 -8.7992 -1.8513 -1.8506 -0.1766 -0.1747 0.0483 0.0499 2.1604 2.1611 8.4239 8.4245 9.2289 9.2300 11.2506 11.2546 11.9653 11.9718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2608-0.3314 ( 1758 PWs) bands (ev): -25.3164 -25.3164 -13.4792 -13.4791 -9.1112 -9.1048 -8.8739 -8.8666 -8.8010 -8.7990 -1.7031 -1.7019 -0.1049 -0.1033 0.1100 0.1114 2.1416 2.1428 8.4050 8.4060 8.9351 8.9370 11.0422 11.0442 11.7434 11.7494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2608-0.1860 ( 1768 PWs) bands (ev): -25.3271 -25.3271 -13.5177 -13.5175 -9.1017 -9.0894 -8.8709 -8.8563 -8.7236 -8.7213 -1.5454 -1.5442 -0.0051 -0.0040 0.3410 0.3435 1.8940 1.8956 7.9798 7.9820 8.9354 8.9363 10.6545 10.6554 11.5321 11.5332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4039-0.0487 ( 1762 PWs) bands (ev): -25.3243 -25.3243 -13.5033 -13.5032 -9.1398 -9.1387 -8.9348 -8.9347 -8.6684 -8.6669 -1.4693 -1.4692 -0.0450 -0.0450 0.6456 0.6462 1.5397 1.5398 7.4294 7.4297 9.1323 9.1324 10.6338 10.6341 11.8512 11.8514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4039 0.0967 ( 1758 PWs) bands (ev): -25.3198 -25.3198 -13.4891 -13.4891 -9.1307 -9.1269 -8.9174 -8.9170 -8.7205 -8.7159 -1.5458 -1.5443 -0.0693 -0.0693 0.3508 0.3519 1.7245 1.7258 7.8009 7.8033 9.0563 9.0564 10.9305 10.9310 12.0528 12.0532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4039 0.2421 ( 1750 PWs) bands (ev): -25.3095 -25.3095 -13.4550 -13.4550 -9.1227 -9.1169 -8.8839 -8.8828 -8.8259 -8.8183 -1.7675 -1.7659 -0.1211 -0.1211 -0.0326 -0.0322 2.0134 2.0139 8.6441 8.6464 8.9185 8.9186 11.7243 11.7331 12.2571 12.2681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4039 0.3875 ( 1749 PWs) bands (ev): -25.3010 -25.3010 -13.4264 -13.4263 -9.1356 -9.1317 -8.8884 -8.8852 -8.8572 -8.8560 -1.9707 -1.9699 -0.2188 -0.2186 -0.1616 -0.1615 2.2002 2.2003 8.8336 8.8337 9.2933 9.2937 12.1103 12.1117 12.1382 12.1447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4039-0.4850 ( 1748 PWs) bands (ev): -25.3009 -25.3009 -13.4252 -13.4252 -9.1366 -9.1359 -8.8896 -8.8892 -8.8593 -8.8592 -1.9861 -1.9858 -0.2174 -0.2168 -0.1592 -0.1592 2.2786 2.2789 8.8479 8.8480 9.2030 9.2039 11.7934 11.7989 12.0258 12.0264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4039-0.3396 ( 1762 PWs) bands (ev): -25.3092 -25.3092 -13.4525 -13.4525 -9.1273 -9.1246 -8.8913 -8.8911 -8.8273 -8.8242 -1.8041 -1.8028 -0.1156 -0.1156 -0.0345 -0.0333 2.1900 2.1907 8.5280 8.5304 8.9471 8.9471 11.3915 11.3963 12.0128 12.0200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4039-0.1941 ( 1758 PWs) bands (ev): -25.3196 -25.3196 -13.4871 -13.4871 -9.1344 -9.1332 -8.9231 -8.9230 -8.7221 -8.7207 -1.5756 -1.5742 -0.0650 -0.0650 0.3303 0.3324 1.8781 1.8795 7.7494 7.7515 9.0756 9.0757 10.9937 10.9938 11.5477 11.5486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4547 0.0000 ( 1764 PWs) bands (ev): -25.3242 -25.3242 -13.5050 -13.5048 -9.1496 -9.1269 -8.9466 -8.9215 -8.6685 -8.6657 -1.4339 -1.4337 -0.1053 -0.1038 0.6586 0.6597 1.5244 1.5246 7.4036 7.4054 9.1999 9.2005 10.8629 10.8635 11.7628 11.7635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4547 0.1454 ( 1755 PWs) bands (ev): -25.3196 -25.3196 -13.4895 -13.4893 -9.1399 -9.1216 -8.9302 -8.9097 -8.7217 -8.7174 -1.5379 -1.5363 -0.1137 -0.1123 0.3528 0.3544 1.7988 1.8000 7.7465 7.7490 9.1028 9.1033 11.1756 11.1761 11.7294 11.7311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4547 0.2908 ( 1757 PWs) bands (ev): -25.3093 -25.3093 -13.4541 -13.4540 -9.1281 -9.1191 -8.8928 -8.8836 -8.8278 -8.8210 -1.7821 -1.7805 -0.1363 -0.1342 -0.0239 -0.0226 2.1205 2.1211 8.5293 8.5313 8.9352 8.9359 11.6249 11.6319 12.1359 12.1438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4547 0.4362 ( 1747 PWs) bands (ev): -25.3009 -25.3009 -13.4252 -13.4252 -9.1386 -9.1349 -8.8931 -8.8891 -8.8592 -8.8565 -1.9824 -1.9815 -0.2242 -0.2206 -0.1506 -0.1478 2.2752 2.2757 8.7203 8.7207 9.2952 9.2961 11.6792 11.6854 12.2591 12.2656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4547-0.4362 ( 1747 PWs) bands (ev): -25.3009 -25.3009 -13.4252 -13.4252 -9.1386 -9.1349 -8.8931 -8.8891 -8.8592 -8.8565 -1.9824 -1.9815 -0.2242 -0.2206 -0.1506 -0.1478 2.2752 2.2757 8.7203 8.7207 9.2952 9.2961 11.6792 11.6854 12.2591 12.2656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4547-0.2908 ( 1757 PWs) bands (ev): -25.3093 -25.3093 -13.4541 -13.4540 -9.1281 -9.1191 -8.8928 -8.8836 -8.8278 -8.8210 -1.7821 -1.7805 -0.1363 -0.1342 -0.0239 -0.0226 2.1205 2.1211 8.5293 8.5313 8.9352 8.9359 11.6249 11.6319 12.1359 12.1438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4547-0.1454 ( 1755 PWs) bands (ev): -25.3196 -25.3196 -13.4895 -13.4893 -9.1399 -9.1216 -8.9302 -8.9097 -8.7217 -8.7174 -1.5379 -1.5363 -0.1137 -0.1123 0.3528 0.3544 1.7988 1.8000 7.7465 7.7490 9.1028 9.1033 11.1756 11.1761 11.7294 11.7311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3116-0.0081 ( 1765 PWs) bands (ev): -25.3317 -25.3317 -13.5391 -13.5388 -9.1059 -9.0739 -8.8832 -8.8464 -8.6715 -8.6657 -1.4096 -1.4092 -0.1128 -0.1105 0.6604 0.6624 1.5397 1.5402 7.6411 7.6438 9.1267 9.1278 10.9004 10.9012 11.7982 11.7994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3116 0.1373 ( 1762 PWs) bands (ev): -25.3270 -25.3270 -13.5202 -13.5199 -9.1062 -9.0803 -8.8774 -8.8467 -8.7231 -8.7182 -1.5055 -1.5043 -0.0922 -0.0903 0.3939 0.3960 1.8413 1.8427 7.9051 7.9077 9.0345 9.0360 11.2068 11.2084 11.2846 11.2861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3116 0.2827 ( 1758 PWs) bands (ev): -25.3164 -25.3164 -13.4795 -13.4793 -9.1138 -9.1026 -8.8758 -8.8660 -8.8020 -8.7972 -1.7059 -1.7044 -0.0763 -0.0743 0.1021 0.1035 2.1325 2.1335 8.3563 8.3570 8.9314 8.9336 10.9878 10.9898 11.8288 11.8352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3116 0.4281 ( 1755 PWs) bands (ev): -25.3079 -25.3079 -13.4474 -13.4473 -9.1405 -9.1380 -8.9135 -8.9121 -8.8018 -8.7996 -1.8641 -1.8627 -0.1558 -0.1534 0.0544 0.0567 2.2192 2.2200 8.2557 8.2564 9.3205 9.3216 11.0050 11.0089 11.9909 11.9983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3116-0.4444 ( 1758 PWs) bands (ev): -25.3080 -25.3080 -13.4488 -13.4488 -9.1398 -9.1337 -8.9134 -8.9075 -8.8006 -8.7969 -1.8428 -1.8414 -0.1774 -0.1748 0.0616 0.0633 2.1511 2.1518 8.2556 8.2564 9.3321 9.3332 11.2550 11.2595 12.0314 12.0407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3116-0.2989 ( 1753 PWs) bands (ev): -25.3165 -25.3165 -13.4827 -13.4825 -9.1084 -9.0961 -8.8662 -8.8558 -8.8053 -8.7946 -1.6555 -1.6540 -0.1248 -0.1221 0.1195 0.1203 1.9813 1.9820 8.5024 8.5030 8.7544 8.7567 11.7101 11.7164 11.9241 11.9256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3116-0.1535 ( 1761 PWs) bands (ev): -25.3271 -25.3271 -13.5227 -13.5224 -9.1008 -9.0757 -8.8696 -8.8398 -8.7250 -8.7161 -1.4650 -1.4636 -0.1112 -0.1086 0.4003 0.4016 1.7143 1.7154 7.9874 7.9903 8.8907 8.8914 11.1998 11.2008 12.0593 12.0652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1685-0.0162 ( 1760 PWs) bands (ev): -25.3412 -25.3412 -13.5791 -13.5788 -9.0569 -9.0366 -8.7883 -8.7647 -8.6568 -8.6512 -1.4737 -1.4732 -0.0071 -0.0054 0.7204 0.7224 1.5304 1.5312 7.8528 7.8549 8.8741 8.8752 10.6845 10.6847 11.3147 11.3165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1685 0.1292 ( 1762 PWs) bands (ev): -25.3363 -25.3363 -13.5575 -13.5573 -9.0711 -9.0523 -8.8101 -8.7894 -8.6891 -8.6855 -1.5233 -1.5225 0.0069 0.0082 0.5236 0.5262 1.7787 1.7806 8.0173 8.0194 8.8149 8.8165 10.6846 10.6878 11.2510 11.2533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1685 0.2746 ( 1759 PWs) bands (ev): -25.3255 -25.3255 -13.5117 -13.5115 -9.1099 -9.0956 -8.8893 -8.8742 -8.7105 -8.7058 -1.6236 -1.6222 -0.0349 -0.0329 0.3898 0.3920 1.9849 1.9864 7.9672 7.9682 8.9811 8.9837 10.6603 10.6626 11.4106 11.4122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1685 0.4200 ( 1762 PWs) bands (ev): -25.3168 -25.3168 -13.4758 -13.4757 -9.1555 -9.1508 -8.9462 -8.9413 -8.7030 -8.7016 -1.7156 -1.7142 -0.0905 -0.0891 0.4126 0.4145 2.0031 2.0040 7.6567 7.6575 9.3469 9.3482 10.7551 10.7569 11.3443 11.3483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1685-0.4525 ( 1760 PWs) bands (ev): -25.3168 -25.3168 -13.4778 -13.4777 -9.1549 -9.1469 -8.9449 -8.9363 -8.7014 -8.6990 -1.6769 -1.6759 -0.1409 -0.1393 0.4341 0.4354 1.9204 1.9210 7.6505 7.6516 9.3829 9.3837 11.0105 11.0129 11.4031 11.4082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1685-0.3071 ( 1767 PWs) bands (ev): -25.3256 -25.3256 -13.5162 -13.5161 -9.1045 -9.0894 -8.8816 -8.8661 -8.7082 -8.7017 -1.5317 -1.5306 -0.1613 -0.1590 0.4469 0.4475 1.8058 1.8066 7.9707 7.9718 8.9643 8.9659 11.3812 11.3844 11.6177 11.6230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1685-0.1617 ( 1767 PWs) bands (ev): -25.3364 -25.3364 -13.5610 -13.5608 -9.0649 -9.0479 -8.7989 -8.7833 -8.6916 -8.6838 -1.4536 -1.4524 -0.0754 -0.0728 0.5614 0.5619 1.6363 1.6375 8.1150 8.1165 8.6367 8.6378 10.9997 11.0006 11.6395 11.6412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.8725 ev ! total energy = -91.70197863 Ry Harris-Foulkes estimate = -91.70197852 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -28.32940229 Ry hartree contribution = 20.85521610 Ry xc contribution = -21.54207206 Ry ewald contribution = -62.68572039 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file KCN.save init_run : 128.64s CPU 174.51s WALL ( 1 calls) electrons : 104.00s CPU 111.01s WALL ( 1 calls) Called by init_run: wfcinit : 104.25s CPU 109.52s WALL ( 1 calls) potinit : 5.95s CPU 11.13s WALL ( 1 calls) Called by electrons: c_bands : 86.93s CPU 88.74s WALL ( 9 calls) sum_band : 13.08s CPU 13.96s WALL ( 9 calls) v_of_rho : 3.49s CPU 6.77s WALL ( 10 calls) v_h : 0.59s CPU 0.66s WALL ( 10 calls) v_xc : 2.89s CPU 4.43s WALL ( 10 calls) newd : 1.42s CPU 4.10s WALL ( 10 calls) mix_rho : 1.49s CPU 3.64s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.37s WALL ( 3268 calls) cegterg : 83.30s CPU 84.13s WALL ( 1548 calls) Called by sum_band: sum_band:bec : 0.63s CPU 1.07s WALL ( 1548 calls) addusdens : 0.34s CPU 0.36s WALL ( 9 calls) Called by *egterg: h_psi : 133.11s CPU 136.86s WALL ( 6323 calls) s_psi : 3.03s CPU 3.41s WALL ( 6323 calls) g_psi : 0.03s CPU 0.08s WALL ( 4603 calls) cdiaghg : 21.70s CPU 23.94s WALL ( 6151 calls) cegterg:over : 6.32s CPU 5.27s WALL ( 4603 calls) cegterg:upda : 0.27s CPU 0.72s WALL ( 4603 calls) cegterg:last : 0.05s CPU 0.31s WALL ( 1548 calls) Called by h_psi: h_psi:vloc : 122.01s CPU 125.08s WALL ( 6323 calls) h_psi:vnl : 11.07s CPU 11.69s WALL ( 6323 calls) add_vuspsi : 1.10s CPU 2.50s WALL ( 6323 calls) General routines calbec : 12.19s CPU 10.60s WALL ( 7871 calls) fft : 7.37s CPU 11.27s WALL ( 294 calls) ffts : 0.52s CPU 0.74s WALL ( 76 calls) fftw : 129.19s CPU 131.52s WALL ( 509228 calls) interpolate : 0.97s CPU 1.38s WALL ( 76 calls) Parallel routines fft_scatter : 129.70s CPU 131.09s WALL ( 509598 calls) PWSCF : 4m26.60s CPU 6m54.41s WALL This run was terminated on: 13:17:53 7Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=