Program PWSCF v.5.1.1 starts on 27Aug2015 at 17: 8:56
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
Atomic positions and unit cell read from directory:
./ScP.save/
file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 34 17 5 938 334 55
Max 35 18 6 943 347 58
Sum 1663 847 253 45143 16361 2685
bravais-lattice index = 14
lattice parameter (alat) = 7.7689 a.u.
unit-cell volume = 331.5596 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
number of electrons = 16.00
number of Kohn-Sham states= 24
kinetic-energy cutoff = 51.0000 Ry
charge density cutoff = 402.0000 Ry
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 7.768888 celldm(2)= 1.000000 celldm(3)= 1.000000
celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.500000 0.866025 0.000000 )
a(3) = ( 0.500000 0.288675 0.816497 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.577350 -0.408248 )
b(2) = ( 0.000000 1.154701 -0.408248 )
b(3) = ( 0.000000 0.000000 1.224745 )
PseudoPot. # 1 for Sc read from file:
/home/autes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: e27f768e72ba10e20459589e24f2b6a7
Pseudo is Ultrasoft + core correction, Zval = 11.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1173 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 P read from file:
/home/autes/Pseudo/P.rel-pbe-nl-rrkjus_psl.1.0.0.UPF
MD5 check sum: 782f947b08835e3b01fca5c2a6fe19fa
Pseudo is Ultrasoft + core correction, Zval = 5.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1147 points, 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
Sc 11.00 44.95590 Sc( 1.00)
P 5.00 30.97380 P( 1.00)
6 Sym. Ops. (no inversion) found
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 2) = ( -1 1 0 )
( -1 0 0 )
( -1 0 1 )
cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 )
( 0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 3 120 deg rotation - cryst. axis [0,0,-1]
cryst. s( 3) = ( 0 -1 0 )
( 1 -1 0 )
( 0 -1 1 )
cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 4 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( -1 0 0 )
( -1 1 0 )
( -1 0 1 )
cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0]
cryst. s( 5) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 )
( 0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0]
cryst. s( 6) = ( 1 -1 0 )
( 0 -1 0 )
( 0 -1 1 )
cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
double point group C_3v (3m)
there are 6 classes and 3 irreducible representations
the character table:
E -E 2C3 -2C3 3s_v -3s_v
G_4 2.00 -2.00 1.00 -1.00 0.00 0.00
G_5 1.00 -1.00 -1.00 1.00 0.00 0.00
G_6 1.00 -1.00 -1.00 1.00 0.00 0.00
imaginary part
E -E 2C3 -2C3 3s_v -3s_v
G_4 0.00 0.00 0.00 0.00 0.00 0.00
G_5 0.00 0.00 0.00 0.00 1.00 -1.00
G_6 0.00 0.00 0.00 0.00 -1.00 1.00
the symmetry operations in each class:
E 1
2C3 2 3
3s_v 4 5 -6
3s_v 6 -4 -5
-E -1
-2C3 -2 -3
Cartesian axes
number of k points= 365 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027397
k( 2) = ( 0.0090909 -0.0052486 0.0074227), wk = 0.0027397
k( 3) = ( 0.0181818 -0.0104973 0.0148454), wk = 0.0027397
k( 4) = ( 0.0272727 -0.0157459 0.0222681), wk = 0.0027397
k( 5) = ( 0.0363636 -0.0209946 0.0296908), wk = 0.0027397
k( 6) = ( 0.0454546 -0.0262432 0.0371135), wk = 0.0027397
k( 7) = ( 0.0545455 -0.0314918 0.0445362), wk = 0.0027397
k( 8) = ( 0.0636364 -0.0367405 0.0519589), wk = 0.0027397
k( 9) = ( 0.0727273 -0.0419891 0.0593816), wk = 0.0027397
k( 10) = ( 0.0818182 -0.0472377 0.0668043), wk = 0.0027397
k( 11) = ( 0.0909091 -0.0524864 0.0742270), wk = 0.0027397
k( 12) = ( 0.1000000 -0.0577350 0.0816497), wk = 0.0027397
k( 13) = ( 0.1090909 -0.0629837 0.0890724), wk = 0.0027397
k( 14) = ( 0.1181818 -0.0682323 0.0964951), wk = 0.0027397
k( 15) = ( 0.1272727 -0.0734809 0.1039177), wk = 0.0027397
k( 16) = ( 0.1363636 -0.0787296 0.1113404), wk = 0.0027397
k( 17) = ( 0.1454545 -0.0839782 0.1187631), wk = 0.0027397
k( 18) = ( 0.1545455 -0.0892269 0.1261858), wk = 0.0027397
k( 19) = ( 0.1636364 -0.0944755 0.1336085), wk = 0.0027397
k( 20) = ( 0.1727273 -0.0997241 0.1410312), wk = 0.0027397
k( 21) = ( 0.1818182 -0.1049728 0.1484539), wk = 0.0027397
k( 22) = ( 0.1909091 -0.1102214 0.1558766), wk = 0.0027397
k( 23) = ( 0.2000000 -0.1154701 0.1632993), wk = 0.0027397
k( 24) = ( 0.2090909 -0.1207187 0.1707220), wk = 0.0027397
k( 25) = ( 0.2181818 -0.1259673 0.1781447), wk = 0.0027397
k( 26) = ( 0.2272727 -0.1312160 0.1855674), wk = 0.0027397
k( 27) = ( 0.2363636 -0.1364646 0.1929901), wk = 0.0027397
k( 28) = ( 0.2454545 -0.1417133 0.2004128), wk = 0.0027397
k( 29) = ( 0.2545455 -0.1469619 0.2078355), wk = 0.0027397
k( 30) = ( 0.2636364 -0.1522105 0.2152582), wk = 0.0027397
k( 31) = ( 0.2727273 -0.1574592 0.2226809), wk = 0.0027397
k( 32) = ( 0.2818182 -0.1627078 0.2301036), wk = 0.0027397
k( 33) = ( 0.2909091 -0.1679564 0.2375263), wk = 0.0027397
k( 34) = ( 0.3000000 -0.1732051 0.2449490), wk = 0.0027397
k( 35) = ( 0.3090909 -0.1784537 0.2523717), wk = 0.0027397
k( 36) = ( 0.3181818 -0.1837024 0.2597944), wk = 0.0027397
k( 37) = ( 0.3272727 -0.1889510 0.2672171), wk = 0.0027397
k( 38) = ( 0.3363636 -0.1941996 0.2746398), wk = 0.0027397
k( 39) = ( 0.3454546 -0.1994483 0.2820625), wk = 0.0027397
k( 40) = ( 0.3545454 -0.2046969 0.2894851), wk = 0.0027397
k( 41) = ( 0.3636364 -0.2099456 0.2969078), wk = 0.0027397
k( 42) = ( 0.3727273 -0.2151942 0.3043305), wk = 0.0027397
k( 43) = ( 0.3818182 -0.2204428 0.3117532), wk = 0.0027397
k( 44) = ( 0.3909091 -0.2256915 0.3191759), wk = 0.0027397
k( 45) = ( 0.4000000 -0.2309401 0.3265986), wk = 0.0027397
k( 46) = ( 0.4090909 -0.2361887 0.3340213), wk = 0.0027397
k( 47) = ( 0.4181818 -0.2414374 0.3414440), wk = 0.0027397
k( 48) = ( 0.4272727 -0.2466860 0.3488667), wk = 0.0027397
k( 49) = ( 0.4363636 -0.2519347 0.3562894), wk = 0.0027397
k( 50) = ( 0.4454546 -0.2571833 0.3637121), wk = 0.0027397
k( 51) = ( 0.4545455 -0.2624319 0.3711348), wk = 0.0027397
k( 52) = ( 0.4636364 -0.2676806 0.3785575), wk = 0.0027397
k( 53) = ( 0.4727273 -0.2729292 0.3859802), wk = 0.0027397
k( 54) = ( 0.4818182 -0.2781779 0.3934029), wk = 0.0027397
k( 55) = ( 0.4909091 -0.2834265 0.4008256), wk = 0.0027397
k( 56) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027397
k( 57) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027397
k( 58) = ( 0.5000000 -0.2783653 0.4155384), wk = 0.0027397
k( 59) = ( 0.5000000 -0.2680555 0.4228286), wk = 0.0027397
k( 60) = ( 0.5000000 -0.2577457 0.4301187), wk = 0.0027397
k( 61) = ( 0.5000000 -0.2474358 0.4374089), wk = 0.0027397
k( 62) = ( 0.5000000 -0.2371260 0.4446990), wk = 0.0027397
k( 63) = ( 0.5000000 -0.2268162 0.4519892), wk = 0.0027397
k( 64) = ( 0.5000000 -0.2165064 0.4592793), wk = 0.0027397
k( 65) = ( 0.5000000 -0.2061965 0.4665695), wk = 0.0027397
k( 66) = ( 0.5000000 -0.1958867 0.4738596), wk = 0.0027397
k( 67) = ( 0.5000000 -0.1855769 0.4811498), wk = 0.0027397
k( 68) = ( 0.5000000 -0.1752670 0.4884399), wk = 0.0027397
k( 69) = ( 0.5000000 -0.1649572 0.4957301), wk = 0.0027397
k( 70) = ( 0.5000000 -0.1546474 0.5030202), wk = 0.0027397
k( 71) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0027397
k( 72) = ( 0.5000000 -0.1340277 0.5176005), wk = 0.0027397
k( 73) = ( 0.5000000 -0.1237179 0.5248907), wk = 0.0027397
k( 74) = ( 0.5000000 -0.1134081 0.5321808), wk = 0.0027397
k( 75) = ( 0.5000000 -0.1030983 0.5394710), wk = 0.0027397
k( 76) = ( 0.5000000 -0.0927884 0.5467611), wk = 0.0027397
k( 77) = ( 0.5000000 -0.0824786 0.5540513), wk = 0.0027397
k( 78) = ( 0.5000000 -0.0721688 0.5613414), wk = 0.0027397
k( 79) = ( 0.5000000 -0.0618590 0.5686315), wk = 0.0027397
k( 80) = ( 0.5000000 -0.0515491 0.5759217), wk = 0.0027397
k( 81) = ( 0.5000000 -0.0412393 0.5832118), wk = 0.0027397
k( 82) = ( 0.5000000 -0.0309295 0.5905020), wk = 0.0027397
k( 83) = ( 0.5000000 -0.0206196 0.5977921), wk = 0.0027397
k( 84) = ( 0.5000000 -0.0103098 0.6050823), wk = 0.0027397
k( 85) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0027397
k( 86) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0027397
k( 87) = ( 0.4937500 0.0108253 0.6123724), wk = 0.0027397
k( 88) = ( 0.4875000 0.0216506 0.6123724), wk = 0.0027397
k( 89) = ( 0.4812500 0.0324760 0.6123724), wk = 0.0027397
k( 90) = ( 0.4750000 0.0433013 0.6123724), wk = 0.0027397
k( 91) = ( 0.4687500 0.0541266 0.6123724), wk = 0.0027397
k( 92) = ( 0.4625000 0.0649519 0.6123724), wk = 0.0027397
k( 93) = ( 0.4562500 0.0757772 0.6123724), wk = 0.0027397
k( 94) = ( 0.4500000 0.0866025 0.6123724), wk = 0.0027397
k( 95) = ( 0.4437500 0.0974279 0.6123724), wk = 0.0027397
k( 96) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0027397
k( 97) = ( 0.4312500 0.1190785 0.6123724), wk = 0.0027397
k( 98) = ( 0.4250000 0.1299038 0.6123724), wk = 0.0027397
k( 99) = ( 0.4187500 0.1407291 0.6123724), wk = 0.0027397
k( 100) = ( 0.4125000 0.1515544 0.6123724), wk = 0.0027397
k( 101) = ( 0.4062500 0.1623798 0.6123724), wk = 0.0027397
k( 102) = ( 0.4000000 0.1732051 0.6123724), wk = 0.0027397
k( 103) = ( 0.3937500 0.1840304 0.6123724), wk = 0.0027397
k( 104) = ( 0.3875000 0.1948557 0.6123724), wk = 0.0027397
k( 105) = ( 0.3812500 0.2056810 0.6123724), wk = 0.0027397
k( 106) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027397
k( 107) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027397
k( 108) = ( 0.3685345 0.2127735 0.6018143), wk = 0.0027397
k( 109) = ( 0.3620690 0.2090406 0.5912561), wk = 0.0027397
k( 110) = ( 0.3556034 0.2053077 0.5806980), wk = 0.0027397
k( 111) = ( 0.3491379 0.2015749 0.5701399), wk = 0.0027397
k( 112) = ( 0.3426724 0.1978420 0.5595817), wk = 0.0027397
k( 113) = ( 0.3362069 0.1941091 0.5490236), wk = 0.0027397
k( 114) = ( 0.3297414 0.1903763 0.5384654), wk = 0.0027397
k( 115) = ( 0.3232759 0.1866434 0.5279073), wk = 0.0027397
k( 116) = ( 0.3168103 0.1829105 0.5173491), wk = 0.0027397
k( 117) = ( 0.3103448 0.1791777 0.5067910), wk = 0.0027397
k( 118) = ( 0.3038793 0.1754448 0.4962328), wk = 0.0027397
k( 119) = ( 0.2974138 0.1717119 0.4856747), wk = 0.0027397
k( 120) = ( 0.2909483 0.1679791 0.4751165), wk = 0.0027397
k( 121) = ( 0.2844828 0.1642462 0.4645584), wk = 0.0027397
k( 122) = ( 0.2780172 0.1605133 0.4540003), wk = 0.0027397
k( 123) = ( 0.2715517 0.1567805 0.4434421), wk = 0.0027397
k( 124) = ( 0.2650862 0.1530476 0.4328840), wk = 0.0027397
k( 125) = ( 0.2586207 0.1493147 0.4223258), wk = 0.0027397
k( 126) = ( 0.2521552 0.1455819 0.4117677), wk = 0.0027397
k( 127) = ( 0.2456897 0.1418490 0.4012095), wk = 0.0027397
k( 128) = ( 0.2392241 0.1381161 0.3906514), wk = 0.0027397
k( 129) = ( 0.2327586 0.1343833 0.3800932), wk = 0.0027397
k( 130) = ( 0.2262931 0.1306504 0.3695351), wk = 0.0027397
k( 131) = ( 0.2198276 0.1269175 0.3589769), wk = 0.0027397
k( 132) = ( 0.2133621 0.1231846 0.3484188), wk = 0.0027397
k( 133) = ( 0.2068966 0.1194518 0.3378607), wk = 0.0027397
k( 134) = ( 0.2004310 0.1157189 0.3273025), wk = 0.0027397
k( 135) = ( 0.1939655 0.1119860 0.3167444), wk = 0.0027397
k( 136) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0027397
k( 137) = ( 0.1810345 0.1045203 0.2956281), wk = 0.0027397
k( 138) = ( 0.1745690 0.1007874 0.2850699), wk = 0.0027397
k( 139) = ( 0.1681034 0.0970546 0.2745118), wk = 0.0027397
k( 140) = ( 0.1616379 0.0933217 0.2639536), wk = 0.0027397
k( 141) = ( 0.1551724 0.0895888 0.2533955), wk = 0.0027397
k( 142) = ( 0.1487069 0.0858560 0.2428373), wk = 0.0027397
k( 143) = ( 0.1422414 0.0821231 0.2322792), wk = 0.0027397
k( 144) = ( 0.1357759 0.0783902 0.2217211), wk = 0.0027397
k( 145) = ( 0.1293103 0.0746574 0.2111629), wk = 0.0027397
k( 146) = ( 0.1228448 0.0709245 0.2006048), wk = 0.0027397
k( 147) = ( 0.1163793 0.0671916 0.1900466), wk = 0.0027397
k( 148) = ( 0.1099138 0.0634588 0.1794885), wk = 0.0027397
k( 149) = ( 0.1034483 0.0597259 0.1689303), wk = 0.0027397
k( 150) = ( 0.0969828 0.0559930 0.1583722), wk = 0.0027397
k( 151) = ( 0.0905172 0.0522602 0.1478140), wk = 0.0027397
k( 152) = ( 0.0840517 0.0485273 0.1372559), wk = 0.0027397
k( 153) = ( 0.0775862 0.0447944 0.1266977), wk = 0.0027397
k( 154) = ( 0.0711207 0.0410615 0.1161396), wk = 0.0027397
k( 155) = ( 0.0646552 0.0373287 0.1055815), wk = 0.0027397
k( 156) = ( 0.0581897 0.0335958 0.0950233), wk = 0.0027397
k( 157) = ( 0.0517241 0.0298629 0.0844652), wk = 0.0027397
k( 158) = ( 0.0452586 0.0261301 0.0739070), wk = 0.0027397
k( 159) = ( 0.0387931 0.0223972 0.0633489), wk = 0.0027397
k( 160) = ( 0.0323276 0.0186643 0.0527907), wk = 0.0027397
k( 161) = ( 0.0258621 0.0149315 0.0422326), wk = 0.0027397
k( 162) = ( 0.0193965 0.0111986 0.0316744), wk = 0.0027397
k( 163) = ( 0.0129310 0.0074657 0.0211163), wk = 0.0027397
k( 164) = ( 0.0064655 0.0037329 0.0105581), wk = 0.0027397
k( 165) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027397
k( 166) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027397
k( 167) = ( 0.0106383 0.0061420 0.0043431), wk = 0.0027397
k( 168) = ( 0.0212766 0.0122841 0.0086861), wk = 0.0027397
k( 169) = ( 0.0319149 0.0184261 0.0130292), wk = 0.0027397
k( 170) = ( 0.0425532 0.0245681 0.0173723), wk = 0.0027397
k( 171) = ( 0.0531915 0.0307101 0.0217153), wk = 0.0027397
k( 172) = ( 0.0638298 0.0368521 0.0260584), wk = 0.0027397
k( 173) = ( 0.0744681 0.0429942 0.0304015), wk = 0.0027397
k( 174) = ( 0.0851064 0.0491362 0.0347445), wk = 0.0027397
k( 175) = ( 0.0957447 0.0552782 0.0390876), wk = 0.0027397
k( 176) = ( 0.1063830 0.0614202 0.0434307), wk = 0.0027397
k( 177) = ( 0.1170213 0.0675623 0.0477737), wk = 0.0027397
k( 178) = ( 0.1276596 0.0737043 0.0521168), wk = 0.0027397
k( 179) = ( 0.1382979 0.0798463 0.0564599), wk = 0.0027397
k( 180) = ( 0.1489362 0.0859883 0.0608029), wk = 0.0027397
k( 181) = ( 0.1595745 0.0921304 0.0651460), wk = 0.0027397
k( 182) = ( 0.1702128 0.0982724 0.0694891), wk = 0.0027397
k( 183) = ( 0.1808511 0.1044144 0.0738321), wk = 0.0027397
k( 184) = ( 0.1914894 0.1105564 0.0781752), wk = 0.0027397
k( 185) = ( 0.2021277 0.1166985 0.0825183), wk = 0.0027397
k( 186) = ( 0.2127660 0.1228405 0.0868613), wk = 0.0027397
k( 187) = ( 0.2234043 0.1289825 0.0912044), wk = 0.0027397
k( 188) = ( 0.2340425 0.1351245 0.0955475), wk = 0.0027397
k( 189) = ( 0.2446809 0.1412666 0.0998905), wk = 0.0027397
k( 190) = ( 0.2553191 0.1474086 0.1042336), wk = 0.0027397
k( 191) = ( 0.2659574 0.1535506 0.1085767), wk = 0.0027397
k( 192) = ( 0.2765957 0.1596926 0.1129197), wk = 0.0027397
k( 193) = ( 0.2872340 0.1658347 0.1172628), wk = 0.0027397
k( 194) = ( 0.2978723 0.1719767 0.1216059), wk = 0.0027397
k( 195) = ( 0.3085106 0.1781187 0.1259489), wk = 0.0027397
k( 196) = ( 0.3191489 0.1842607 0.1302920), wk = 0.0027397
k( 197) = ( 0.3297872 0.1904027 0.1346351), wk = 0.0027397
k( 198) = ( 0.3404255 0.1965448 0.1389781), wk = 0.0027397
k( 199) = ( 0.3510638 0.2026868 0.1433212), wk = 0.0027397
k( 200) = ( 0.3617021 0.2088288 0.1476643), wk = 0.0027397
k( 201) = ( 0.3723404 0.2149708 0.1520073), wk = 0.0027397
k( 202) = ( 0.3829787 0.2211129 0.1563504), wk = 0.0027397
k( 203) = ( 0.3936170 0.2272549 0.1606935), wk = 0.0027397
k( 204) = ( 0.4042553 0.2333969 0.1650365), wk = 0.0027397
k( 205) = ( 0.4148936 0.2395389 0.1693796), wk = 0.0027397
k( 206) = ( 0.4255319 0.2456810 0.1737227), wk = 0.0027397
k( 207) = ( 0.4361702 0.2518230 0.1780657), wk = 0.0027397
k( 208) = ( 0.4468085 0.2579650 0.1824088), wk = 0.0027397
k( 209) = ( 0.4574468 0.2641070 0.1867519), wk = 0.0027397
k( 210) = ( 0.4680851 0.2702491 0.1910949), wk = 0.0027397
k( 211) = ( 0.4787234 0.2763911 0.1954380), wk = 0.0027397
k( 212) = ( 0.4893617 0.2825331 0.1997811), wk = 0.0027397
k( 213) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027397
k( 214) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027397
k( 215) = ( 0.5036765 0.2780621 0.2101278), wk = 0.0027397
k( 216) = ( 0.5073529 0.2674490 0.2161314), wk = 0.0027397
k( 217) = ( 0.5110294 0.2568360 0.2221351), wk = 0.0027397
k( 218) = ( 0.5147059 0.2462229 0.2281387), wk = 0.0027397
k( 219) = ( 0.5183823 0.2356098 0.2341424), wk = 0.0027397
k( 220) = ( 0.5220588 0.2249968 0.2401461), wk = 0.0027397
k( 221) = ( 0.5257353 0.2143837 0.2461497), wk = 0.0027397
k( 222) = ( 0.5294118 0.2037707 0.2521534), wk = 0.0027397
k( 223) = ( 0.5330882 0.1931576 0.2581570), wk = 0.0027397
k( 224) = ( 0.5367647 0.1825446 0.2641607), wk = 0.0027397
k( 225) = ( 0.5404412 0.1719315 0.2701643), wk = 0.0027397
k( 226) = ( 0.5441177 0.1613185 0.2761680), wk = 0.0027397
k( 227) = ( 0.5477941 0.1507054 0.2821716), wk = 0.0027397
k( 228) = ( 0.5514706 0.1400923 0.2881753), wk = 0.0027397
k( 229) = ( 0.5551471 0.1294793 0.2941789), wk = 0.0027397
k( 230) = ( 0.5588235 0.1188662 0.3001826), wk = 0.0027397
k( 231) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0027397
k( 232) = ( 0.5661765 0.0976401 0.3121899), wk = 0.0027397
k( 233) = ( 0.5698529 0.0870271 0.3181935), wk = 0.0027397
k( 234) = ( 0.5735294 0.0764140 0.3241972), wk = 0.0027397
k( 235) = ( 0.5772059 0.0658010 0.3302008), wk = 0.0027397
k( 236) = ( 0.5808823 0.0551879 0.3362045), wk = 0.0027397
k( 237) = ( 0.5845588 0.0445748 0.3422081), wk = 0.0027397
k( 238) = ( 0.5882353 0.0339618 0.3482118), wk = 0.0027397
k( 239) = ( 0.5919118 0.0233487 0.3542154), wk = 0.0027397
k( 240) = ( 0.5955882 0.0127357 0.3602191), wk = 0.0027397
k( 241) = ( 0.5992647 0.0021226 0.3662227), wk = 0.0027397
k( 242) = ( 0.6029412 -0.0084904 0.3722264), wk = 0.0027397
k( 243) = ( 0.6066177 -0.0191035 0.3782300), wk = 0.0027397
k( 244) = ( 0.6102941 -0.0297166 0.3842337), wk = 0.0027397
k( 245) = ( 0.6139706 -0.0403296 0.3902373), wk = 0.0027397
k( 246) = ( 0.6176471 -0.0509427 0.3962410), wk = 0.0027397
k( 247) = ( 0.6213235 -0.0615557 0.4022446), wk = 0.0027397
k( 248) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027397
k( 249) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027397
k( 250) = ( 0.6187500 -0.0685603 0.4184545), wk = 0.0027397
k( 251) = ( 0.6125000 -0.0649519 0.4286607), wk = 0.0027397
k( 252) = ( 0.6062500 -0.0613435 0.4388669), wk = 0.0027397
k( 253) = ( 0.6000000 -0.0577350 0.4490731), wk = 0.0027397
k( 254) = ( 0.5937500 -0.0541266 0.4592793), wk = 0.0027397
k( 255) = ( 0.5875000 -0.0505181 0.4694855), wk = 0.0027397
k( 256) = ( 0.5812500 -0.0469097 0.4796917), wk = 0.0027397
k( 257) = ( 0.5750000 -0.0433013 0.4898979), wk = 0.0027397
k( 258) = ( 0.5687500 -0.0396928 0.5001042), wk = 0.0027397
k( 259) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0027397
k( 260) = ( 0.5562500 -0.0324760 0.5205166), wk = 0.0027397
k( 261) = ( 0.5500000 -0.0288675 0.5307228), wk = 0.0027397
k( 262) = ( 0.5437500 -0.0252591 0.5409290), wk = 0.0027397
k( 263) = ( 0.5375000 -0.0216506 0.5511352), wk = 0.0027397
k( 264) = ( 0.5312500 -0.0180422 0.5613414), wk = 0.0027397
k( 265) = ( 0.5250000 -0.0144338 0.5715476), wk = 0.0027397
k( 266) = ( 0.5187500 -0.0108253 0.5817538), wk = 0.0027397
k( 267) = ( 0.5125000 -0.0072169 0.5919600), wk = 0.0027397
k( 268) = ( 0.5062500 -0.0036084 0.6021662), wk = 0.0027397
k( 269) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0027397
k( 270) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0027397
k( 271) = ( 0.5000000 0.0074019 0.6019045), wk = 0.0027397
k( 272) = ( 0.5000000 0.0148038 0.5914366), wk = 0.0027397
k( 273) = ( 0.5000000 0.0222058 0.5809687), wk = 0.0027397
k( 274) = ( 0.5000000 0.0296077 0.5705008), wk = 0.0027397
k( 275) = ( 0.5000000 0.0370096 0.5600329), wk = 0.0027397
k( 276) = ( 0.5000000 0.0444116 0.5495650), wk = 0.0027397
k( 277) = ( 0.5000000 0.0518135 0.5390971), wk = 0.0027397
k( 278) = ( 0.5000000 0.0592154 0.5286292), wk = 0.0027397
k( 279) = ( 0.5000000 0.0666173 0.5181613), wk = 0.0027397
k( 280) = ( 0.5000000 0.0740193 0.5076934), wk = 0.0027397
k( 281) = ( 0.5000000 0.0814212 0.4972255), wk = 0.0027397
k( 282) = ( 0.5000000 0.0888231 0.4867576), wk = 0.0027397
k( 283) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0027397
k( 284) = ( 0.5000000 0.1036270 0.4658218), wk = 0.0027397
k( 285) = ( 0.5000000 0.1110289 0.4553539), wk = 0.0027397
k( 286) = ( 0.5000000 0.1184308 0.4448860), wk = 0.0027397
k( 287) = ( 0.5000000 0.1258328 0.4344181), wk = 0.0027397
k( 288) = ( 0.5000000 0.1332347 0.4239501), wk = 0.0027397
k( 289) = ( 0.5000000 0.1406366 0.4134822), wk = 0.0027397
k( 290) = ( 0.5000000 0.1480385 0.4030143), wk = 0.0027397
k( 291) = ( 0.5000000 0.1554405 0.3925464), wk = 0.0027397
k( 292) = ( 0.5000000 0.1628424 0.3820785), wk = 0.0027397
k( 293) = ( 0.5000000 0.1702443 0.3716106), wk = 0.0027397
k( 294) = ( 0.5000000 0.1776462 0.3611427), wk = 0.0027397
k( 295) = ( 0.5000000 0.1850482 0.3506748), wk = 0.0027397
k( 296) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0027397
k( 297) = ( 0.5000000 0.1998520 0.3297390), wk = 0.0027397
k( 298) = ( 0.5000000 0.2072539 0.3192711), wk = 0.0027397
k( 299) = ( 0.5000000 0.2146559 0.3088032), wk = 0.0027397
k( 300) = ( 0.5000000 0.2220578 0.2983353), wk = 0.0027397
k( 301) = ( 0.5000000 0.2294597 0.2878674), wk = 0.0027397
k( 302) = ( 0.5000000 0.2368617 0.2773995), wk = 0.0027397
k( 303) = ( 0.5000000 0.2442636 0.2669316), wk = 0.0027397
k( 304) = ( 0.5000000 0.2516655 0.2564637), wk = 0.0027397
k( 305) = ( 0.5000000 0.2590674 0.2459958), wk = 0.0027397
k( 306) = ( 0.5000000 0.2664694 0.2355279), wk = 0.0027397
k( 307) = ( 0.5000000 0.2738713 0.2250600), wk = 0.0027397
k( 308) = ( 0.5000000 0.2812732 0.2145921), wk = 0.0027397
k( 309) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027397
k( 310) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027397
k( 311) = ( 0.4963235 0.2865525 0.2161314), wk = 0.0027397
k( 312) = ( 0.4926471 0.2844299 0.2281387), wk = 0.0027397
k( 313) = ( 0.4889706 0.2823073 0.2401460), wk = 0.0027397
k( 314) = ( 0.4852941 0.2801847 0.2521533), wk = 0.0027397
k( 315) = ( 0.4816177 0.2780621 0.2641607), wk = 0.0027397
k( 316) = ( 0.4779412 0.2759395 0.2761680), wk = 0.0027397
k( 317) = ( 0.4742647 0.2738169 0.2881753), wk = 0.0027397
k( 318) = ( 0.4705882 0.2716942 0.3001826), wk = 0.0027397
k( 319) = ( 0.4669118 0.2695716 0.3121899), wk = 0.0027397
k( 320) = ( 0.4632353 0.2674490 0.3241972), wk = 0.0027397
k( 321) = ( 0.4595588 0.2653264 0.3362045), wk = 0.0027397
k( 322) = ( 0.4558823 0.2632038 0.3482118), wk = 0.0027397
k( 323) = ( 0.4522059 0.2610812 0.3602191), wk = 0.0027397
k( 324) = ( 0.4485294 0.2589586 0.3722264), wk = 0.0027397
k( 325) = ( 0.4448529 0.2568360 0.3842337), wk = 0.0027397
k( 326) = ( 0.4411765 0.2547134 0.3962410), wk = 0.0027397
k( 327) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0027397
k( 328) = ( 0.4338235 0.2504681 0.4202556), wk = 0.0027397
k( 329) = ( 0.4301471 0.2483455 0.4322629), wk = 0.0027397
k( 330) = ( 0.4264706 0.2462229 0.4442702), wk = 0.0027397
k( 331) = ( 0.4227941 0.2441003 0.4562775), wk = 0.0027397
k( 332) = ( 0.4191177 0.2419777 0.4682848), wk = 0.0027397
k( 333) = ( 0.4154412 0.2398551 0.4802921), wk = 0.0027397
k( 334) = ( 0.4117647 0.2377325 0.4922994), wk = 0.0027397
k( 335) = ( 0.4080882 0.2356099 0.5043067), wk = 0.0027397
k( 336) = ( 0.4044118 0.2334872 0.5163140), wk = 0.0027397
k( 337) = ( 0.4007353 0.2313646 0.5283213), wk = 0.0027397
k( 338) = ( 0.3970588 0.2292420 0.5403286), wk = 0.0027397
k( 339) = ( 0.3933823 0.2271194 0.5523359), wk = 0.0027397
k( 340) = ( 0.3897059 0.2249968 0.5643432), wk = 0.0027397
k( 341) = ( 0.3860294 0.2228742 0.5763505), wk = 0.0027397
k( 342) = ( 0.3823529 0.2207516 0.5883578), wk = 0.0027397
k( 343) = ( 0.3786765 0.2186290 0.6003651), wk = 0.0027397
k( 344) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027397
k( 345) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027397
k( 346) = ( 0.6187500 -0.0829941 0.4082483), wk = 0.0027397
k( 347) = ( 0.6125000 -0.0938194 0.4082483), wk = 0.0027397
k( 348) = ( 0.6062500 -0.1046447 0.4082483), wk = 0.0027397
k( 349) = ( 0.6000000 -0.1154701 0.4082483), wk = 0.0027397
k( 350) = ( 0.5937500 -0.1262954 0.4082483), wk = 0.0027397
k( 351) = ( 0.5875000 -0.1371207 0.4082483), wk = 0.0027397
k( 352) = ( 0.5812500 -0.1479460 0.4082483), wk = 0.0027397
k( 353) = ( 0.5750000 -0.1587713 0.4082483), wk = 0.0027397
k( 354) = ( 0.5687500 -0.1695966 0.4082483), wk = 0.0027397
k( 355) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0027397
k( 356) = ( 0.5562500 -0.1912473 0.4082483), wk = 0.0027397
k( 357) = ( 0.5500000 -0.2020726 0.4082483), wk = 0.0027397
k( 358) = ( 0.5437500 -0.2128979 0.4082483), wk = 0.0027397
k( 359) = ( 0.5375000 -0.2237232 0.4082483), wk = 0.0027397
k( 360) = ( 0.5312500 -0.2345485 0.4082483), wk = 0.0027397
k( 361) = ( 0.5250000 -0.2453739 0.4082483), wk = 0.0027397
k( 362) = ( 0.5187500 -0.2561992 0.4082483), wk = 0.0027397
k( 363) = ( 0.5125000 -0.2670245 0.4082483), wk = 0.0027397
k( 364) = ( 0.5062500 -0.2778498 0.4082483), wk = 0.0027397
k( 365) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027397
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027397
k( 2) = ( 0.0090909 0.0000000 0.0090909), wk = 0.0027397
k( 3) = ( 0.0181818 0.0000000 0.0181818), wk = 0.0027397
k( 4) = ( 0.0272727 0.0000000 0.0272727), wk = 0.0027397
k( 5) = ( 0.0363636 0.0000000 0.0363636), wk = 0.0027397
k( 6) = ( 0.0454546 0.0000000 0.0454546), wk = 0.0027397
k( 7) = ( 0.0545455 0.0000000 0.0545455), wk = 0.0027397
k( 8) = ( 0.0636364 0.0000000 0.0636364), wk = 0.0027397
k( 9) = ( 0.0727273 0.0000000 0.0727273), wk = 0.0027397
k( 10) = ( 0.0818182 0.0000000 0.0818182), wk = 0.0027397
k( 11) = ( 0.0909091 0.0000000 0.0909091), wk = 0.0027397
k( 12) = ( 0.1000000 0.0000000 0.1000000), wk = 0.0027397
k( 13) = ( 0.1090909 0.0000000 0.1090909), wk = 0.0027397
k( 14) = ( 0.1181818 0.0000000 0.1181818), wk = 0.0027397
k( 15) = ( 0.1272727 0.0000000 0.1272727), wk = 0.0027397
k( 16) = ( 0.1363636 0.0000000 0.1363636), wk = 0.0027397
k( 17) = ( 0.1454545 0.0000000 0.1454545), wk = 0.0027397
k( 18) = ( 0.1545455 0.0000000 0.1545454), wk = 0.0027397
k( 19) = ( 0.1636364 0.0000000 0.1636364), wk = 0.0027397
k( 20) = ( 0.1727273 0.0000000 0.1727273), wk = 0.0027397
k( 21) = ( 0.1818182 0.0000000 0.1818182), wk = 0.0027397
k( 22) = ( 0.1909091 0.0000000 0.1909091), wk = 0.0027397
k( 23) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0027397
k( 24) = ( 0.2090909 0.0000000 0.2090909), wk = 0.0027397
k( 25) = ( 0.2181818 0.0000000 0.2181818), wk = 0.0027397
k( 26) = ( 0.2272727 0.0000000 0.2272727), wk = 0.0027397
k( 27) = ( 0.2363636 0.0000000 0.2363636), wk = 0.0027397
k( 28) = ( 0.2454545 0.0000000 0.2454545), wk = 0.0027397
k( 29) = ( 0.2545455 0.0000000 0.2545455), wk = 0.0027397
k( 30) = ( 0.2636364 0.0000000 0.2636364), wk = 0.0027397
k( 31) = ( 0.2727273 0.0000000 0.2727273), wk = 0.0027397
k( 32) = ( 0.2818182 0.0000000 0.2818182), wk = 0.0027397
k( 33) = ( 0.2909091 0.0000000 0.2909091), wk = 0.0027397
k( 34) = ( 0.3000000 0.0000000 0.3000000), wk = 0.0027397
k( 35) = ( 0.3090909 0.0000000 0.3090909), wk = 0.0027397
k( 36) = ( 0.3181818 0.0000000 0.3181818), wk = 0.0027397
k( 37) = ( 0.3272727 0.0000000 0.3272727), wk = 0.0027397
k( 38) = ( 0.3363636 0.0000000 0.3363636), wk = 0.0027397
k( 39) = ( 0.3454546 0.0000000 0.3454546), wk = 0.0027397
k( 40) = ( 0.3545454 0.0000000 0.3545454), wk = 0.0027397
k( 41) = ( 0.3636364 0.0000000 0.3636364), wk = 0.0027397
k( 42) = ( 0.3727273 0.0000000 0.3727273), wk = 0.0027397
k( 43) = ( 0.3818182 0.0000000 0.3818182), wk = 0.0027397
k( 44) = ( 0.3909091 0.0000000 0.3909091), wk = 0.0027397
k( 45) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0027397
k( 46) = ( 0.4090909 0.0000000 0.4090909), wk = 0.0027397
k( 47) = ( 0.4181818 0.0000000 0.4181818), wk = 0.0027397
k( 48) = ( 0.4272727 0.0000000 0.4272727), wk = 0.0027397
k( 49) = ( 0.4363636 0.0000000 0.4363636), wk = 0.0027397
k( 50) = ( 0.4454546 0.0000000 0.4454546), wk = 0.0027397
k( 51) = ( 0.4545455 0.0000000 0.4545454), wk = 0.0027397
k( 52) = ( 0.4636364 0.0000000 0.4636364), wk = 0.0027397
k( 53) = ( 0.4727273 0.0000000 0.4727273), wk = 0.0027397
k( 54) = ( 0.4818182 0.0000000 0.4818182), wk = 0.0027397
k( 55) = ( 0.4909091 0.0000000 0.4909091), wk = 0.0027397
k( 56) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027397
k( 57) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027397
k( 58) = ( 0.5000000 0.0089286 0.5089286), wk = 0.0027397
k( 59) = ( 0.5000000 0.0178571 0.5178571), wk = 0.0027397
k( 60) = ( 0.5000000 0.0267857 0.5267857), wk = 0.0027397
k( 61) = ( 0.5000000 0.0357143 0.5357143), wk = 0.0027397
k( 62) = ( 0.5000000 0.0446429 0.5446429), wk = 0.0027397
k( 63) = ( 0.5000000 0.0535714 0.5535714), wk = 0.0027397
k( 64) = ( 0.5000000 0.0625000 0.5625000), wk = 0.0027397
k( 65) = ( 0.5000000 0.0714286 0.5714286), wk = 0.0027397
k( 66) = ( 0.5000000 0.0803571 0.5803571), wk = 0.0027397
k( 67) = ( 0.5000000 0.0892857 0.5892857), wk = 0.0027397
k( 68) = ( 0.5000000 0.0982143 0.5982143), wk = 0.0027397
k( 69) = ( 0.5000000 0.1071429 0.6071429), wk = 0.0027397
k( 70) = ( 0.5000000 0.1160714 0.6160714), wk = 0.0027397
k( 71) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0027397
k( 72) = ( 0.5000000 0.1339286 0.6339286), wk = 0.0027397
k( 73) = ( 0.5000000 0.1428571 0.6428571), wk = 0.0027397
k( 74) = ( 0.5000000 0.1517857 0.6517857), wk = 0.0027397
k( 75) = ( 0.5000000 0.1607143 0.6607143), wk = 0.0027397
k( 76) = ( 0.5000000 0.1696429 0.6696429), wk = 0.0027397
k( 77) = ( 0.5000000 0.1785714 0.6785714), wk = 0.0027397
k( 78) = ( 0.5000000 0.1875000 0.6875000), wk = 0.0027397
k( 79) = ( 0.5000000 0.1964286 0.6964286), wk = 0.0027397
k( 80) = ( 0.5000000 0.2053571 0.7053571), wk = 0.0027397
k( 81) = ( 0.5000000 0.2142857 0.7142857), wk = 0.0027397
k( 82) = ( 0.5000000 0.2232143 0.7232143), wk = 0.0027397
k( 83) = ( 0.5000000 0.2321429 0.7321429), wk = 0.0027397
k( 84) = ( 0.5000000 0.2410714 0.7410714), wk = 0.0027397
k( 85) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027397
k( 86) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027397
k( 87) = ( 0.4937500 0.2562500 0.7500000), wk = 0.0027397
k( 88) = ( 0.4875000 0.2625000 0.7500000), wk = 0.0027397
k( 89) = ( 0.4812500 0.2687500 0.7500000), wk = 0.0027397
k( 90) = ( 0.4750000 0.2750000 0.7500000), wk = 0.0027397
k( 91) = ( 0.4687500 0.2812500 0.7500000), wk = 0.0027397
k( 92) = ( 0.4625000 0.2875000 0.7500000), wk = 0.0027397
k( 93) = ( 0.4562500 0.2937500 0.7500000), wk = 0.0027397
k( 94) = ( 0.4500000 0.3000000 0.7500000), wk = 0.0027397
k( 95) = ( 0.4437500 0.3062500 0.7500000), wk = 0.0027397
k( 96) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0027397
k( 97) = ( 0.4312500 0.3187500 0.7500000), wk = 0.0027397
k( 98) = ( 0.4250000 0.3250000 0.7500000), wk = 0.0027397
k( 99) = ( 0.4187500 0.3312500 0.7500000), wk = 0.0027397
k( 100) = ( 0.4125000 0.3375000 0.7500000), wk = 0.0027397
k( 101) = ( 0.4062500 0.3437500 0.7500000), wk = 0.0027397
k( 102) = ( 0.4000000 0.3500000 0.7500000), wk = 0.0027397
k( 103) = ( 0.3937500 0.3562500 0.7500000), wk = 0.0027397
k( 104) = ( 0.3875000 0.3625000 0.7500000), wk = 0.0027397
k( 105) = ( 0.3812500 0.3687500 0.7500000), wk = 0.0027397
k( 106) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027397
k( 107) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027397
k( 108) = ( 0.3685345 0.3685345 0.7370690), wk = 0.0027397
k( 109) = ( 0.3620690 0.3620690 0.7241379), wk = 0.0027397
k( 110) = ( 0.3556034 0.3556034 0.7112069), wk = 0.0027397
k( 111) = ( 0.3491379 0.3491379 0.6982759), wk = 0.0027397
k( 112) = ( 0.3426724 0.3426724 0.6853448), wk = 0.0027397
k( 113) = ( 0.3362069 0.3362069 0.6724138), wk = 0.0027397
k( 114) = ( 0.3297414 0.3297414 0.6594828), wk = 0.0027397
k( 115) = ( 0.3232759 0.3232759 0.6465517), wk = 0.0027397
k( 116) = ( 0.3168103 0.3168103 0.6336207), wk = 0.0027397
k( 117) = ( 0.3103448 0.3103448 0.6206897), wk = 0.0027397
k( 118) = ( 0.3038793 0.3038793 0.6077586), wk = 0.0027397
k( 119) = ( 0.2974138 0.2974138 0.5948276), wk = 0.0027397
k( 120) = ( 0.2909483 0.2909483 0.5818965), wk = 0.0027397
k( 121) = ( 0.2844828 0.2844828 0.5689655), wk = 0.0027397
k( 122) = ( 0.2780172 0.2780172 0.5560345), wk = 0.0027397
k( 123) = ( 0.2715517 0.2715517 0.5431035), wk = 0.0027397
k( 124) = ( 0.2650862 0.2650862 0.5301724), wk = 0.0027397
k( 125) = ( 0.2586207 0.2586207 0.5172414), wk = 0.0027397
k( 126) = ( 0.2521552 0.2521552 0.5043103), wk = 0.0027397
k( 127) = ( 0.2456897 0.2456897 0.4913793), wk = 0.0027397
k( 128) = ( 0.2392241 0.2392241 0.4784483), wk = 0.0027397
k( 129) = ( 0.2327586 0.2327586 0.4655172), wk = 0.0027397
k( 130) = ( 0.2262931 0.2262931 0.4525862), wk = 0.0027397
k( 131) = ( 0.2198276 0.2198276 0.4396552), wk = 0.0027397
k( 132) = ( 0.2133621 0.2133621 0.4267241), wk = 0.0027397
k( 133) = ( 0.2068966 0.2068966 0.4137931), wk = 0.0027397
k( 134) = ( 0.2004310 0.2004310 0.4008621), wk = 0.0027397
k( 135) = ( 0.1939655 0.1939655 0.3879310), wk = 0.0027397
k( 136) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0027397
k( 137) = ( 0.1810345 0.1810345 0.3620690), wk = 0.0027397
k( 138) = ( 0.1745690 0.1745690 0.3491379), wk = 0.0027397
k( 139) = ( 0.1681034 0.1681034 0.3362069), wk = 0.0027397
k( 140) = ( 0.1616379 0.1616379 0.3232759), wk = 0.0027397
k( 141) = ( 0.1551724 0.1551724 0.3103448), wk = 0.0027397
k( 142) = ( 0.1487069 0.1487069 0.2974138), wk = 0.0027397
k( 143) = ( 0.1422414 0.1422414 0.2844828), wk = 0.0027397
k( 144) = ( 0.1357759 0.1357759 0.2715517), wk = 0.0027397
k( 145) = ( 0.1293103 0.1293103 0.2586207), wk = 0.0027397
k( 146) = ( 0.1228448 0.1228448 0.2456897), wk = 0.0027397
k( 147) = ( 0.1163793 0.1163793 0.2327586), wk = 0.0027397
k( 148) = ( 0.1099138 0.1099138 0.2198276), wk = 0.0027397
k( 149) = ( 0.1034483 0.1034483 0.2068965), wk = 0.0027397
k( 150) = ( 0.0969828 0.0969828 0.1939655), wk = 0.0027397
k( 151) = ( 0.0905172 0.0905172 0.1810345), wk = 0.0027397
k( 152) = ( 0.0840517 0.0840517 0.1681034), wk = 0.0027397
k( 153) = ( 0.0775862 0.0775862 0.1551724), wk = 0.0027397
k( 154) = ( 0.0711207 0.0711207 0.1422414), wk = 0.0027397
k( 155) = ( 0.0646552 0.0646552 0.1293103), wk = 0.0027397
k( 156) = ( 0.0581897 0.0581897 0.1163793), wk = 0.0027397
k( 157) = ( 0.0517241 0.0517241 0.1034483), wk = 0.0027397
k( 158) = ( 0.0452586 0.0452586 0.0905172), wk = 0.0027397
k( 159) = ( 0.0387931 0.0387931 0.0775862), wk = 0.0027397
k( 160) = ( 0.0323276 0.0323276 0.0646552), wk = 0.0027397
k( 161) = ( 0.0258621 0.0258621 0.0517241), wk = 0.0027397
k( 162) = ( 0.0193965 0.0193965 0.0387931), wk = 0.0027397
k( 163) = ( 0.0129310 0.0129310 0.0258621), wk = 0.0027397
k( 164) = ( 0.0064655 0.0064655 0.0129310), wk = 0.0027397
k( 165) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027397
k( 166) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027397
k( 167) = ( 0.0106383 0.0106383 0.0106383), wk = 0.0027397
k( 168) = ( 0.0212766 0.0212766 0.0212766), wk = 0.0027397
k( 169) = ( 0.0319149 0.0319149 0.0319149), wk = 0.0027397
k( 170) = ( 0.0425532 0.0425532 0.0425532), wk = 0.0027397
k( 171) = ( 0.0531915 0.0531915 0.0531915), wk = 0.0027397
k( 172) = ( 0.0638298 0.0638298 0.0638298), wk = 0.0027397
k( 173) = ( 0.0744681 0.0744681 0.0744681), wk = 0.0027397
k( 174) = ( 0.0851064 0.0851064 0.0851064), wk = 0.0027397
k( 175) = ( 0.0957447 0.0957447 0.0957447), wk = 0.0027397
k( 176) = ( 0.1063830 0.1063830 0.1063830), wk = 0.0027397
k( 177) = ( 0.1170213 0.1170213 0.1170213), wk = 0.0027397
k( 178) = ( 0.1276596 0.1276596 0.1276596), wk = 0.0027397
k( 179) = ( 0.1382979 0.1382979 0.1382979), wk = 0.0027397
k( 180) = ( 0.1489362 0.1489362 0.1489362), wk = 0.0027397
k( 181) = ( 0.1595745 0.1595745 0.1595745), wk = 0.0027397
k( 182) = ( 0.1702128 0.1702128 0.1702128), wk = 0.0027397
k( 183) = ( 0.1808511 0.1808511 0.1808511), wk = 0.0027397
k( 184) = ( 0.1914894 0.1914894 0.1914894), wk = 0.0027397
k( 185) = ( 0.2021277 0.2021277 0.2021277), wk = 0.0027397
k( 186) = ( 0.2127660 0.2127660 0.2127660), wk = 0.0027397
k( 187) = ( 0.2234043 0.2234043 0.2234043), wk = 0.0027397
k( 188) = ( 0.2340425 0.2340426 0.2340425), wk = 0.0027397
k( 189) = ( 0.2446809 0.2446809 0.2446809), wk = 0.0027397
k( 190) = ( 0.2553191 0.2553191 0.2553191), wk = 0.0027397
k( 191) = ( 0.2659574 0.2659574 0.2659574), wk = 0.0027397
k( 192) = ( 0.2765957 0.2765957 0.2765957), wk = 0.0027397
k( 193) = ( 0.2872340 0.2872340 0.2872340), wk = 0.0027397
k( 194) = ( 0.2978723 0.2978723 0.2978723), wk = 0.0027397
k( 195) = ( 0.3085106 0.3085106 0.3085106), wk = 0.0027397
k( 196) = ( 0.3191489 0.3191489 0.3191489), wk = 0.0027397
k( 197) = ( 0.3297872 0.3297872 0.3297872), wk = 0.0027397
k( 198) = ( 0.3404255 0.3404255 0.3404255), wk = 0.0027397
k( 199) = ( 0.3510638 0.3510638 0.3510638), wk = 0.0027397
k( 200) = ( 0.3617021 0.3617021 0.3617021), wk = 0.0027397
k( 201) = ( 0.3723404 0.3723404 0.3723404), wk = 0.0027397
k( 202) = ( 0.3829787 0.3829787 0.3829787), wk = 0.0027397
k( 203) = ( 0.3936170 0.3936170 0.3936170), wk = 0.0027397
k( 204) = ( 0.4042553 0.4042553 0.4042553), wk = 0.0027397
k( 205) = ( 0.4148936 0.4148936 0.4148936), wk = 0.0027397
k( 206) = ( 0.4255319 0.4255319 0.4255319), wk = 0.0027397
k( 207) = ( 0.4361702 0.4361702 0.4361702), wk = 0.0027397
k( 208) = ( 0.4468085 0.4468085 0.4468085), wk = 0.0027397
k( 209) = ( 0.4574468 0.4574468 0.4574468), wk = 0.0027397
k( 210) = ( 0.4680851 0.4680851 0.4680851), wk = 0.0027397
k( 211) = ( 0.4787234 0.4787234 0.4787234), wk = 0.0027397
k( 212) = ( 0.4893617 0.4893617 0.4893617), wk = 0.0027397
k( 213) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027397
k( 214) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027397
k( 215) = ( 0.5036765 0.4926471 0.5036765), wk = 0.0027397
k( 216) = ( 0.5073529 0.4852941 0.5073529), wk = 0.0027397
k( 217) = ( 0.5110294 0.4779412 0.5110294), wk = 0.0027397
k( 218) = ( 0.5147059 0.4705882 0.5147059), wk = 0.0027397
k( 219) = ( 0.5183823 0.4632353 0.5183823), wk = 0.0027397
k( 220) = ( 0.5220588 0.4558824 0.5220588), wk = 0.0027397
k( 221) = ( 0.5257353 0.4485294 0.5257353), wk = 0.0027397
k( 222) = ( 0.5294118 0.4411765 0.5294118), wk = 0.0027397
k( 223) = ( 0.5330882 0.4338235 0.5330882), wk = 0.0027397
k( 224) = ( 0.5367647 0.4264706 0.5367647), wk = 0.0027397
k( 225) = ( 0.5404412 0.4191177 0.5404412), wk = 0.0027397
k( 226) = ( 0.5441177 0.4117647 0.5441177), wk = 0.0027397
k( 227) = ( 0.5477941 0.4044118 0.5477941), wk = 0.0027397
k( 228) = ( 0.5514706 0.3970588 0.5514706), wk = 0.0027397
k( 229) = ( 0.5551471 0.3897059 0.5551471), wk = 0.0027397
k( 230) = ( 0.5588235 0.3823529 0.5588235), wk = 0.0027397
k( 231) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0027397
k( 232) = ( 0.5661765 0.3676471 0.5661765), wk = 0.0027397
k( 233) = ( 0.5698529 0.3602941 0.5698529), wk = 0.0027397
k( 234) = ( 0.5735294 0.3529412 0.5735294), wk = 0.0027397
k( 235) = ( 0.5772059 0.3455882 0.5772059), wk = 0.0027397
k( 236) = ( 0.5808823 0.3382353 0.5808823), wk = 0.0027397
k( 237) = ( 0.5845588 0.3308824 0.5845588), wk = 0.0027397
k( 238) = ( 0.5882353 0.3235294 0.5882353), wk = 0.0027397
k( 239) = ( 0.5919118 0.3161765 0.5919118), wk = 0.0027397
k( 240) = ( 0.5955882 0.3088235 0.5955882), wk = 0.0027397
k( 241) = ( 0.5992647 0.3014706 0.5992647), wk = 0.0027397
k( 242) = ( 0.6029412 0.2941177 0.6029412), wk = 0.0027397
k( 243) = ( 0.6066177 0.2867647 0.6066177), wk = 0.0027397
k( 244) = ( 0.6102941 0.2794118 0.6102941), wk = 0.0027397
k( 245) = ( 0.6139706 0.2720588 0.6139706), wk = 0.0027397
k( 246) = ( 0.6176471 0.2647059 0.6176471), wk = 0.0027397
k( 247) = ( 0.6213235 0.2573529 0.6213235), wk = 0.0027397
k( 248) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027397
k( 249) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027397
k( 250) = ( 0.6187500 0.2500000 0.6312500), wk = 0.0027397
k( 251) = ( 0.6125000 0.2500000 0.6375000), wk = 0.0027397
k( 252) = ( 0.6062500 0.2500000 0.6437500), wk = 0.0027397
k( 253) = ( 0.6000000 0.2500000 0.6500000), wk = 0.0027397
k( 254) = ( 0.5937500 0.2500000 0.6562500), wk = 0.0027397
k( 255) = ( 0.5875000 0.2500000 0.6625000), wk = 0.0027397
k( 256) = ( 0.5812500 0.2500000 0.6687500), wk = 0.0027397
k( 257) = ( 0.5750000 0.2500000 0.6750000), wk = 0.0027397
k( 258) = ( 0.5687500 0.2500000 0.6812500), wk = 0.0027397
k( 259) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0027397
k( 260) = ( 0.5562500 0.2500000 0.6937500), wk = 0.0027397
k( 261) = ( 0.5500000 0.2500000 0.7000000), wk = 0.0027397
k( 262) = ( 0.5437500 0.2500000 0.7062500), wk = 0.0027397
k( 263) = ( 0.5375000 0.2500000 0.7125000), wk = 0.0027397
k( 264) = ( 0.5312500 0.2500000 0.7187500), wk = 0.0027397
k( 265) = ( 0.5250000 0.2500000 0.7250000), wk = 0.0027397
k( 266) = ( 0.5187500 0.2500000 0.7312500), wk = 0.0027397
k( 267) = ( 0.5125000 0.2500000 0.7375000), wk = 0.0027397
k( 268) = ( 0.5062500 0.2500000 0.7437500), wk = 0.0027397
k( 269) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027397
k( 270) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027397
k( 271) = ( 0.5000000 0.2564103 0.7435897), wk = 0.0027397
k( 272) = ( 0.5000000 0.2628205 0.7371795), wk = 0.0027397
k( 273) = ( 0.5000000 0.2692308 0.7307692), wk = 0.0027397
k( 274) = ( 0.5000000 0.2756410 0.7243590), wk = 0.0027397
k( 275) = ( 0.5000000 0.2820513 0.7179487), wk = 0.0027397
k( 276) = ( 0.5000000 0.2884615 0.7115385), wk = 0.0027397
k( 277) = ( 0.5000000 0.2948718 0.7051282), wk = 0.0027397
k( 278) = ( 0.5000000 0.3012821 0.6987180), wk = 0.0027397
k( 279) = ( 0.5000000 0.3076923 0.6923077), wk = 0.0027397
k( 280) = ( 0.5000000 0.3141026 0.6858974), wk = 0.0027397
k( 281) = ( 0.5000000 0.3205128 0.6794872), wk = 0.0027397
k( 282) = ( 0.5000000 0.3269231 0.6730769), wk = 0.0027397
k( 283) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0027397
k( 284) = ( 0.5000000 0.3397436 0.6602564), wk = 0.0027397
k( 285) = ( 0.5000000 0.3461538 0.6538462), wk = 0.0027397
k( 286) = ( 0.5000000 0.3525641 0.6474359), wk = 0.0027397
k( 287) = ( 0.5000000 0.3589744 0.6410256), wk = 0.0027397
k( 288) = ( 0.5000000 0.3653846 0.6346154), wk = 0.0027397
k( 289) = ( 0.5000000 0.3717949 0.6282051), wk = 0.0027397
k( 290) = ( 0.5000000 0.3782051 0.6217949), wk = 0.0027397
k( 291) = ( 0.5000000 0.3846154 0.6153846), wk = 0.0027397
k( 292) = ( 0.5000000 0.3910256 0.6089744), wk = 0.0027397
k( 293) = ( 0.5000000 0.3974359 0.6025641), wk = 0.0027397
k( 294) = ( 0.5000000 0.4038462 0.5961539), wk = 0.0027397
k( 295) = ( 0.5000000 0.4102564 0.5897436), wk = 0.0027397
k( 296) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0027397
k( 297) = ( 0.5000000 0.4230769 0.5769231), wk = 0.0027397
k( 298) = ( 0.5000000 0.4294872 0.5705128), wk = 0.0027397
k( 299) = ( 0.5000000 0.4358974 0.5641026), wk = 0.0027397
k( 300) = ( 0.5000000 0.4423077 0.5576923), wk = 0.0027397
k( 301) = ( 0.5000000 0.4487180 0.5512820), wk = 0.0027397
k( 302) = ( 0.5000000 0.4551282 0.5448718), wk = 0.0027397
k( 303) = ( 0.5000000 0.4615385 0.5384615), wk = 0.0027397
k( 304) = ( 0.5000000 0.4679487 0.5320513), wk = 0.0027397
k( 305) = ( 0.5000000 0.4743590 0.5256410), wk = 0.0027397
k( 306) = ( 0.5000000 0.4807692 0.5192308), wk = 0.0027397
k( 307) = ( 0.5000000 0.4871795 0.5128205), wk = 0.0027397
k( 308) = ( 0.5000000 0.4935897 0.5064103), wk = 0.0027397
k( 309) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027397
k( 310) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027397
k( 311) = ( 0.4963235 0.4963235 0.5073529), wk = 0.0027397
k( 312) = ( 0.4926471 0.4926471 0.5147059), wk = 0.0027397
k( 313) = ( 0.4889706 0.4889706 0.5220588), wk = 0.0027397
k( 314) = ( 0.4852941 0.4852941 0.5294118), wk = 0.0027397
k( 315) = ( 0.4816177 0.4816177 0.5367647), wk = 0.0027397
k( 316) = ( 0.4779412 0.4779412 0.5441177), wk = 0.0027397
k( 317) = ( 0.4742647 0.4742647 0.5514706), wk = 0.0027397
k( 318) = ( 0.4705882 0.4705882 0.5588235), wk = 0.0027397
k( 319) = ( 0.4669118 0.4669118 0.5661765), wk = 0.0027397
k( 320) = ( 0.4632353 0.4632353 0.5735294), wk = 0.0027397
k( 321) = ( 0.4595588 0.4595588 0.5808823), wk = 0.0027397
k( 322) = ( 0.4558823 0.4558824 0.5882353), wk = 0.0027397
k( 323) = ( 0.4522059 0.4522059 0.5955882), wk = 0.0027397
k( 324) = ( 0.4485294 0.4485294 0.6029412), wk = 0.0027397
k( 325) = ( 0.4448529 0.4448529 0.6102941), wk = 0.0027397
k( 326) = ( 0.4411765 0.4411765 0.6176471), wk = 0.0027397
k( 327) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0027397
k( 328) = ( 0.4338235 0.4338235 0.6323529), wk = 0.0027397
k( 329) = ( 0.4301471 0.4301471 0.6397059), wk = 0.0027397
k( 330) = ( 0.4264706 0.4264706 0.6470588), wk = 0.0027397
k( 331) = ( 0.4227941 0.4227941 0.6544118), wk = 0.0027397
k( 332) = ( 0.4191177 0.4191177 0.6617647), wk = 0.0027397
k( 333) = ( 0.4154412 0.4154412 0.6691177), wk = 0.0027397
k( 334) = ( 0.4117647 0.4117647 0.6764706), wk = 0.0027397
k( 335) = ( 0.4080882 0.4080882 0.6838235), wk = 0.0027397
k( 336) = ( 0.4044118 0.4044118 0.6911765), wk = 0.0027397
k( 337) = ( 0.4007353 0.4007353 0.6985294), wk = 0.0027397
k( 338) = ( 0.3970588 0.3970588 0.7058823), wk = 0.0027397
k( 339) = ( 0.3933823 0.3933823 0.7132353), wk = 0.0027397
k( 340) = ( 0.3897059 0.3897059 0.7205882), wk = 0.0027397
k( 341) = ( 0.3860294 0.3860294 0.7279412), wk = 0.0027397
k( 342) = ( 0.3823529 0.3823529 0.7352941), wk = 0.0027397
k( 343) = ( 0.3786765 0.3786765 0.7426471), wk = 0.0027397
k( 344) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027397
k( 345) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027397
k( 346) = ( 0.6187500 0.2375000 0.6187500), wk = 0.0027397
k( 347) = ( 0.6125000 0.2250000 0.6125000), wk = 0.0027397
k( 348) = ( 0.6062500 0.2125000 0.6062500), wk = 0.0027397
k( 349) = ( 0.6000000 0.2000000 0.6000000), wk = 0.0027397
k( 350) = ( 0.5937500 0.1875000 0.5937500), wk = 0.0027397
k( 351) = ( 0.5875000 0.1750000 0.5875000), wk = 0.0027397
k( 352) = ( 0.5812500 0.1625000 0.5812500), wk = 0.0027397
k( 353) = ( 0.5750000 0.1500000 0.5750000), wk = 0.0027397
k( 354) = ( 0.5687500 0.1375000 0.5687500), wk = 0.0027397
k( 355) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0027397
k( 356) = ( 0.5562500 0.1125000 0.5562500), wk = 0.0027397
k( 357) = ( 0.5500000 0.1000000 0.5500000), wk = 0.0027397
k( 358) = ( 0.5437500 0.0875000 0.5437500), wk = 0.0027397
k( 359) = ( 0.5375000 0.0750000 0.5375000), wk = 0.0027397
k( 360) = ( 0.5312500 0.0625000 0.5312500), wk = 0.0027397
k( 361) = ( 0.5250000 0.0500000 0.5250000), wk = 0.0027397
k( 362) = ( 0.5187500 0.0375000 0.5187500), wk = 0.0027397
k( 363) = ( 0.5125000 0.0250000 0.5125000), wk = 0.0027397
k( 364) = ( 0.5062500 0.0125000 0.5062500), wk = 0.0027397
k( 365) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027397
Dense grid: 45143 G-vectors FFT dimensions: ( 50, 50, 50)
Smooth grid: 16361 G-vectors FFT dimensions: ( 36, 36, 36)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.03 Mb ( 90, 24)
NL pseudopotentials 0.03 Mb ( 45, 48)
Each V/rho on FFT grid 0.08 Mb ( 5000)
Each G-vector array 0.01 Mb ( 942)
G-vector shells 0.00 Mb ( 331)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.13 Mb ( 90, 96)
Each subspace H/S matrix 0.14 Mb ( 96, 96)
Each <psi_i|beta_j> matrix 0.04 Mb ( 48, 2, 24)
Check: negative/imaginary core charge= -0.000007 0.000000
The potential is recalculated from file :
./ScP.save/charge-density.dat
Starting wfc are 28 randomized atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
Computing kpt #: 1
total cpu time spent up to now is 40.2 secs
Computing kpt #: 2
total cpu time spent up to now is 41.1 secs
Computing kpt #: 3
c_bands: 2 eigenvalues not converged
total cpu time spent up to now is 42.1 secs
Computing kpt #: 4
c_bands: 2 eigenvalues not converged
total cpu time spent up to now is 43.2 secs
Computing kpt #: 5
c_bands: 2 eigenvalues not converged
total cpu time spent up to now is 44.3 secs
Computing kpt #: 6
c_bands: 2 eigenvalues not converged
total cpu time spent up to now is 45.3 secs
Computing kpt #: 7
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 46.3 secs
Computing kpt #: 8
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 47.4 secs
Computing kpt #: 9
c_bands: 2 eigenvalues not converged
total cpu time spent up to now is 48.4 secs
Computing kpt #: 10
c_bands: 2 eigenvalues not converged
total cpu time spent up to now is 49.5 secs
Computing kpt #: 11
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 50.5 secs
Computing kpt #: 12
c_bands: 2 eigenvalues not converged
total cpu time spent up to now is 51.7 secs
Computing kpt #: 13
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 52.8 secs
Computing kpt #: 14
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 54.1 secs
Computing kpt #: 15
c_bands: 2 eigenvalues not converged
total cpu time spent up to now is 55.2 secs
Computing kpt #: 16
c_bands: 2 eigenvalues not converged
total cpu time spent up to now is 56.2 secs
Computing kpt #: 17
total cpu time spent up to now is 56.8 secs
Computing kpt #: 18
c_bands: 2 eigenvalues not converged
total cpu time spent up to now is 57.9 secs
Computing kpt #: 19
c_bands: 2 eigenvalues not converged
total cpu time spent up to now is 59.0 secs
Computing kpt #: 20
total cpu time spent up to now is 59.5 secs
Computing kpt #: 21
total cpu time spent up to now is 60.1 secs
Computing kpt #: 22
total cpu time spent up to now is 60.7 secs
Computing kpt #: 23
total cpu time spent up to now is 61.3 secs
Computing kpt #: 24
total cpu time spent up to now is 62.1 secs
Computing kpt #: 25
total cpu time spent up to now is 62.6 secs
Computing kpt #: 26
total cpu time spent up to now is 63.4 secs
Computing kpt #: 27
total cpu time spent up to now is 64.1 secs
Computing kpt #: 28
total cpu time spent up to now is 64.6 secs
Computing kpt #: 29
total cpu time spent up to now is 65.4 secs
Computing kpt #: 30
total cpu time spent up to now is 65.9 secs
Computing kpt #: 31
total cpu time spent up to now is 66.6 secs
Computing kpt #: 32
total cpu time spent up to now is 67.1 secs
Computing kpt #: 33
total cpu time spent up to now is 67.8 secs
Computing kpt #: 34
total cpu time spent up to now is 68.5 secs
Computing kpt #: 35
total cpu time spent up to now is 69.3 secs
Computing kpt #: 36
total cpu time spent up to now is 69.9 secs
Computing kpt #: 37
total cpu time spent up to now is 70.8 secs
Computing kpt #: 38
total cpu time spent up to now is 71.7 secs
Computing kpt #: 39
total cpu time spent up to now is 72.6 secs
Computing kpt #: 40
total cpu time spent up to now is 73.6 secs
Computing kpt #: 41
total cpu time spent up to now is 74.5 secs
Computing kpt #: 42
total cpu time spent up to now is 75.4 secs
Computing kpt #: 43
total cpu time spent up to now is 76.4 secs
Computing kpt #: 44
total cpu time spent up to now is 77.2 secs
Computing kpt #: 45
total cpu time spent up to now is 78.0 secs
Computing kpt #: 46
total cpu time spent up to now is 78.7 secs
Computing kpt #: 47
total cpu time spent up to now is 79.3 secs
Computing kpt #: 48
total cpu time spent up to now is 79.9 secs
Computing kpt #: 49
total cpu time spent up to now is 80.6 secs
Computing kpt #: 50
total cpu time spent up to now is 81.3 secs
Computing kpt #: 51
total cpu time spent up to now is 82.0 secs
Computing kpt #: 52
total cpu time spent up to now is 82.7 secs
Computing kpt #: 53
total cpu time spent up to now is 83.5 secs
Computing kpt #: 54
total cpu time spent up to now is 84.4 secs
Computing kpt #: 55
total cpu time spent up to now is 85.3 secs
Computing kpt #: 56
total cpu time spent up to now is 86.0 secs
Computing kpt #: 57
total cpu time spent up to now is 86.7 secs
Computing kpt #: 58
total cpu time spent up to now is 87.4 secs
Computing kpt #: 59
total cpu time spent up to now is 88.1 secs
Computing kpt #: 60
total cpu time spent up to now is 88.7 secs
Computing kpt #: 61
total cpu time spent up to now is 89.4 secs
Computing kpt #: 62
total cpu time spent up to now is 90.1 secs
Computing kpt #: 63
total cpu time spent up to now is 90.7 secs
Computing kpt #: 64
total cpu time spent up to now is 91.3 secs
Computing kpt #: 65
total cpu time spent up to now is 91.9 secs
Computing kpt #: 66
total cpu time spent up to now is 92.5 secs
Computing kpt #: 67
total cpu time spent up to now is 93.0 secs
Computing kpt #: 68
total cpu time spent up to now is 93.5 secs
Computing kpt #: 69
total cpu time spent up to now is 94.0 secs
Computing kpt #: 70
total cpu time spent up to now is 94.5 secs
Computing kpt #: 71
total cpu time spent up to now is 95.0 secs
Computing kpt #: 72
total cpu time spent up to now is 95.5 secs
Computing kpt #: 73
total cpu time spent up to now is 96.0 secs
Computing kpt #: 74
total cpu time spent up to now is 96.8 secs
Computing kpt #: 75
total cpu time spent up to now is 97.3 secs
Computing kpt #: 76
total cpu time spent up to now is 98.0 secs
Computing kpt #: 77
total cpu time spent up to now is 98.7 secs
Computing kpt #: 78
total cpu time spent up to now is 99.3 secs
Computing kpt #: 79
total cpu time spent up to now is 99.9 secs
Computing kpt #: 80
total cpu time spent up to now is 100.5 secs
Computing kpt #: 81
total cpu time spent up to now is 100.9 secs
Computing kpt #: 82
total cpu time spent up to now is 101.5 secs
Computing kpt #: 83
total cpu time spent up to now is 102.0 secs
Computing kpt #: 84
total cpu time spent up to now is 102.5 secs
Computing kpt #: 85
total cpu time spent up to now is 102.9 secs
Computing kpt #: 86
total cpu time spent up to now is 103.4 secs
Computing kpt #: 87
total cpu time spent up to now is 103.8 secs
Computing kpt #: 88
total cpu time spent up to now is 104.2 secs
Computing kpt #: 89
total cpu time spent up to now is 104.8 secs
Computing kpt #: 90
total cpu time spent up to now is 105.5 secs
Computing kpt #: 91
total cpu time spent up to now is 106.1 secs
Computing kpt #: 92
total cpu time spent up to now is 106.6 secs
Computing kpt #: 93
total cpu time spent up to now is 107.1 secs
Computing kpt #: 94
total cpu time spent up to now is 107.6 secs
Computing kpt #: 95
total cpu time spent up to now is 108.2 secs
Computing kpt #: 96
total cpu time spent up to now is 109.0 secs
Computing kpt #: 97
total cpu time spent up to now is 109.5 secs
Computing kpt #: 98
total cpu time spent up to now is 110.1 secs
Computing kpt #: 99
total cpu time spent up to now is 110.7 secs
Computing kpt #: 100
total cpu time spent up to now is 111.2 secs
Computing kpt #: 101
total cpu time spent up to now is 111.8 secs
Computing kpt #: 102
total cpu time spent up to now is 112.4 secs
Computing kpt #: 103
total cpu time spent up to now is 112.9 secs
Computing kpt #: 104
total cpu time spent up to now is 113.5 secs
Computing kpt #: 105
total cpu time spent up to now is 114.3 secs
Computing kpt #: 106
total cpu time spent up to now is 115.0 secs
Computing kpt #: 107
total cpu time spent up to now is 115.7 secs
Computing kpt #: 108
total cpu time spent up to now is 116.5 secs
Computing kpt #: 109
total cpu time spent up to now is 117.1 secs
Computing kpt #: 110
total cpu time spent up to now is 117.8 secs
Computing kpt #: 111
total cpu time spent up to now is 118.5 secs
Computing kpt #: 112
total cpu time spent up to now is 119.3 secs
Computing kpt #: 113
total cpu time spent up to now is 119.8 secs
Computing kpt #: 114
total cpu time spent up to now is 120.3 secs
Computing kpt #: 115
total cpu time spent up to now is 120.7 secs
Computing kpt #: 116
total cpu time spent up to now is 121.2 secs
Computing kpt #: 117
total cpu time spent up to now is 122.1 secs
Computing kpt #: 118
total cpu time spent up to now is 122.9 secs
Computing kpt #: 119
total cpu time spent up to now is 123.5 secs
Computing kpt #: 120
total cpu time spent up to now is 124.0 secs
Computing kpt #: 121
total cpu time spent up to now is 124.4 secs
Computing kpt #: 122
total cpu time spent up to now is 125.1 secs
Computing kpt #: 123
total cpu time spent up to now is 125.5 secs
Computing kpt #: 124
total cpu time spent up to now is 126.0 secs
Computing kpt #: 125
total cpu time spent up to now is 126.8 secs
Computing kpt #: 126
total cpu time spent up to now is 127.9 secs
Computing kpt #: 127
total cpu time spent up to now is 128.3 secs
Computing kpt #: 128
total cpu time spent up to now is 129.0 secs
Computing kpt #: 129
total cpu time spent up to now is 129.4 secs
Computing kpt #: 130
total cpu time spent up to now is 129.8 secs
Computing kpt #: 131
total cpu time spent up to now is 130.6 secs
Computing kpt #: 132
total cpu time spent up to now is 131.1 secs
Computing kpt #: 133
total cpu time spent up to now is 131.5 secs
Computing kpt #: 134
total cpu time spent up to now is 132.2 secs
Computing kpt #: 135
total cpu time spent up to now is 132.6 secs
Computing kpt #: 136
total cpu time spent up to now is 133.0 secs
Computing kpt #: 137
total cpu time spent up to now is 133.4 secs
Computing kpt #: 138
total cpu time spent up to now is 133.8 secs
Computing kpt #: 139
total cpu time spent up to now is 134.2 secs
Computing kpt #: 140
total cpu time spent up to now is 134.6 secs
Computing kpt #: 141
total cpu time spent up to now is 135.0 secs
Computing kpt #: 142
total cpu time spent up to now is 135.5 secs
Computing kpt #: 143
total cpu time spent up to now is 135.9 secs
Computing kpt #: 144
total cpu time spent up to now is 136.4 secs
Computing kpt #: 145
total cpu time spent up to now is 136.9 secs
Computing kpt #: 146
total cpu time spent up to now is 137.4 secs
Computing kpt #: 147
total cpu time spent up to now is 138.0 secs
Computing kpt #: 148
total cpu time spent up to now is 138.8 secs
Computing kpt #: 149
total cpu time spent up to now is 139.3 secs
Computing kpt #: 150
total cpu time spent up to now is 139.9 secs
Computing kpt #: 151
total cpu time spent up to now is 140.6 secs
Computing kpt #: 152
total cpu time spent up to now is 141.3 secs
Computing kpt #: 153
total cpu time spent up to now is 142.1 secs
Computing kpt #: 154
total cpu time spent up to now is 142.9 secs
Computing kpt #: 155
total cpu time spent up to now is 143.8 secs
Computing kpt #: 156
total cpu time spent up to now is 144.8 secs
Computing kpt #: 157
total cpu time spent up to now is 145.7 secs
Computing kpt #: 158
c_bands: 2 eigenvalues not converged
total cpu time spent up to now is 146.9 secs
Computing kpt #: 159
c_bands: 2 eigenvalues not converged
total cpu time spent up to now is 147.9 secs
Computing kpt #: 160
c_bands: 2 eigenvalues not converged
total cpu time spent up to now is 149.1 secs
Computing kpt #: 161
c_bands: 2 eigenvalues not converged
total cpu time spent up to now is 150.3 secs
Computing kpt #: 162
c_bands: 2 eigenvalues not converged
total cpu time spent up to now is 151.3 secs
Computing kpt #: 163
total cpu time spent up to now is 152.4 secs
Computing kpt #: 164
total cpu time spent up to now is 153.2 secs
Computing kpt #: 165
total cpu time spent up to now is 153.9 secs
Computing kpt #: 166
total cpu time spent up to now is 154.5 secs
Computing kpt #: 167
total cpu time spent up to now is 155.3 secs
Computing kpt #: 168
total cpu time spent up to now is 156.2 secs
Computing kpt #: 169
total cpu time spent up to now is 156.9 secs
Computing kpt #: 170
total cpu time spent up to now is 157.7 secs
Computing kpt #: 171
total cpu time spent up to now is 158.4 secs
Computing kpt #: 172
total cpu time spent up to now is 159.0 secs
Computing kpt #: 173
total cpu time spent up to now is 159.6 secs
Computing kpt #: 174
total cpu time spent up to now is 160.2 secs
Computing kpt #: 175
total cpu time spent up to now is 160.8 secs
Computing kpt #: 176
total cpu time spent up to now is 161.7 secs
Computing kpt #: 177
total cpu time spent up to now is 162.4 secs
Computing kpt #: 178
total cpu time spent up to now is 163.0 secs
Computing kpt #: 179
total cpu time spent up to now is 163.6 secs
Computing kpt #: 180
total cpu time spent up to now is 165.0 secs
Computing kpt #: 181
total cpu time spent up to now is 165.5 secs
Computing kpt #: 182
total cpu time spent up to now is 166.1 secs
Computing kpt #: 183
total cpu time spent up to now is 166.7 secs
Computing kpt #: 184
total cpu time spent up to now is 167.4 secs
Computing kpt #: 185
total cpu time spent up to now is 168.1 secs
Computing kpt #: 186
total cpu time spent up to now is 168.7 secs
Computing kpt #: 187
total cpu time spent up to now is 169.5 secs
Computing kpt #: 188
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 170.6 secs
Computing kpt #: 189
total cpu time spent up to now is 171.6 secs
Computing kpt #: 190
total cpu time spent up to now is 172.2 secs
Computing kpt #: 191
total cpu time spent up to now is 172.9 secs
Computing kpt #: 192
total cpu time spent up to now is 173.5 secs
Computing kpt #: 193
total cpu time spent up to now is 174.4 secs
Computing kpt #: 194
total cpu time spent up to now is 175.0 secs
Computing kpt #: 195
total cpu time spent up to now is 175.6 secs
Computing kpt #: 196
c_bands: 2 eigenvalues not converged
total cpu time spent up to now is 176.5 secs
Computing kpt #: 197
total cpu time spent up to now is 177.2 secs
Computing kpt #: 198
total cpu time spent up to now is 177.8 secs
Computing kpt #: 199
total cpu time spent up to now is 178.4 secs
Computing kpt #: 200
total cpu time spent up to now is 179.0 secs
Computing kpt #: 201
total cpu time spent up to now is 179.6 secs
Computing kpt #: 202
total cpu time spent up to now is 180.2 secs
Computing kpt #: 203
total cpu time spent up to now is 180.8 secs
Computing kpt #: 204
total cpu time spent up to now is 181.5 secs
Computing kpt #: 205
total cpu time spent up to now is 182.0 secs
Computing kpt #: 206
total cpu time spent up to now is 182.6 secs
Computing kpt #: 207
total cpu time spent up to now is 183.2 secs
Computing kpt #: 208
total cpu time spent up to now is 183.7 secs
Computing kpt #: 209
total cpu time spent up to now is 184.3 secs
Computing kpt #: 210
total cpu time spent up to now is 184.8 secs
Computing kpt #: 211
total cpu time spent up to now is 185.4 secs
Computing kpt #: 212
total cpu time spent up to now is 186.0 secs
Computing kpt #: 213
total cpu time spent up to now is 186.7 secs
Computing kpt #: 214
total cpu time spent up to now is 187.2 secs
Computing kpt #: 215
total cpu time spent up to now is 187.8 secs
Computing kpt #: 216
total cpu time spent up to now is 188.6 secs
Computing kpt #: 217
total cpu time spent up to now is 189.4 secs
Computing kpt #: 218
total cpu time spent up to now is 190.1 secs
Computing kpt #: 219
total cpu time spent up to now is 190.7 secs
Computing kpt #: 220
total cpu time spent up to now is 191.2 secs
Computing kpt #: 221
total cpu time spent up to now is 191.7 secs
Computing kpt #: 222
total cpu time spent up to now is 192.2 secs
Computing kpt #: 223
total cpu time spent up to now is 192.7 secs
Computing kpt #: 224
total cpu time spent up to now is 193.3 secs
Computing kpt #: 225
total cpu time spent up to now is 193.9 secs
Computing kpt #: 226
total cpu time spent up to now is 194.7 secs
Computing kpt #: 227
total cpu time spent up to now is 195.4 secs
Computing kpt #: 228
total cpu time spent up to now is 196.0 secs
Computing kpt #: 229
total cpu time spent up to now is 196.6 secs
Computing kpt #: 230
total cpu time spent up to now is 197.4 secs
Computing kpt #: 231
total cpu time spent up to now is 198.0 secs
Computing kpt #: 232
total cpu time spent up to now is 198.6 secs
Computing kpt #: 233
total cpu time spent up to now is 199.1 secs
Computing kpt #: 234
total cpu time spent up to now is 199.6 secs
Computing kpt #: 235
total cpu time spent up to now is 200.1 secs
Computing kpt #: 236
total cpu time spent up to now is 200.6 secs
Computing kpt #: 237
total cpu time spent up to now is 201.2 secs
Computing kpt #: 238
total cpu time spent up to now is 201.7 secs
Computing kpt #: 239
total cpu time spent up to now is 202.4 secs
Computing kpt #: 240
total cpu time spent up to now is 203.1 secs
Computing kpt #: 241
total cpu time spent up to now is 203.9 secs
Computing kpt #: 242
total cpu time spent up to now is 204.5 secs
Computing kpt #: 243
total cpu time spent up to now is 206.2 secs
Computing kpt #: 244
total cpu time spent up to now is 206.9 secs
Computing kpt #: 245
total cpu time spent up to now is 207.5 secs
Computing kpt #: 246
total cpu time spent up to now is 208.2 secs
Computing kpt #: 247
total cpu time spent up to now is 208.8 secs
Computing kpt #: 248
total cpu time spent up to now is 209.5 secs
Computing kpt #: 249
total cpu time spent up to now is 210.4 secs
Computing kpt #: 250
total cpu time spent up to now is 211.2 secs
Computing kpt #: 251
total cpu time spent up to now is 211.9 secs
Computing kpt #: 252
total cpu time spent up to now is 212.4 secs
Computing kpt #: 253
total cpu time spent up to now is 212.9 secs
Computing kpt #: 254
total cpu time spent up to now is 213.4 secs
Computing kpt #: 255
total cpu time spent up to now is 214.0 secs
Computing kpt #: 256
total cpu time spent up to now is 214.8 secs
Computing kpt #: 257
total cpu time spent up to now is 215.4 secs
Computing kpt #: 258
total cpu time spent up to now is 215.9 secs
Computing kpt #: 259
total cpu time spent up to now is 216.3 secs
Computing kpt #: 260
total cpu time spent up to now is 216.8 secs
Computing kpt #: 261
total cpu time spent up to now is 217.3 secs
Computing kpt #: 262
total cpu time spent up to now is 217.7 secs
Computing kpt #: 263
total cpu time spent up to now is 218.2 secs
Computing kpt #: 264
total cpu time spent up to now is 218.7 secs
Computing kpt #: 265
total cpu time spent up to now is 219.1 secs
Computing kpt #: 266
total cpu time spent up to now is 219.7 secs
Computing kpt #: 267
total cpu time spent up to now is 220.6 secs
Computing kpt #: 268
total cpu time spent up to now is 221.1 secs
Computing kpt #: 269
total cpu time spent up to now is 221.6 secs
Computing kpt #: 270
total cpu time spent up to now is 222.2 secs
Computing kpt #: 271
total cpu time spent up to now is 222.7 secs
Computing kpt #: 272
total cpu time spent up to now is 223.2 secs
Computing kpt #: 273
total cpu time spent up to now is 223.7 secs
Computing kpt #: 274
total cpu time spent up to now is 224.2 secs
Computing kpt #: 275
total cpu time spent up to now is 224.6 secs
Computing kpt #: 276
total cpu time spent up to now is 225.1 secs
Computing kpt #: 277
total cpu time spent up to now is 225.9 secs
Computing kpt #: 278
total cpu time spent up to now is 226.5 secs
Computing kpt #: 279
total cpu time spent up to now is 227.0 secs
Computing kpt #: 280
total cpu time spent up to now is 227.4 secs
Computing kpt #: 281
total cpu time spent up to now is 228.1 secs
Computing kpt #: 282
total cpu time spent up to now is 228.7 secs
Computing kpt #: 283
total cpu time spent up to now is 229.5 secs
Computing kpt #: 284
total cpu time spent up to now is 230.0 secs
Computing kpt #: 285
total cpu time spent up to now is 230.7 secs
Computing kpt #: 286
total cpu time spent up to now is 231.3 secs
Computing kpt #: 287
total cpu time spent up to now is 231.8 secs
Computing kpt #: 288
total cpu time spent up to now is 232.3 secs
Computing kpt #: 289
total cpu time spent up to now is 232.8 secs
Computing kpt #: 290
total cpu time spent up to now is 233.5 secs
Computing kpt #: 291
total cpu time spent up to now is 234.1 secs
Computing kpt #: 292
total cpu time spent up to now is 234.7 secs
Computing kpt #: 293
total cpu time spent up to now is 235.3 secs
Computing kpt #: 294
total cpu time spent up to now is 236.0 secs
Computing kpt #: 295
total cpu time spent up to now is 236.6 secs
Computing kpt #: 296
total cpu time spent up to now is 237.0 secs
Computing kpt #: 297
total cpu time spent up to now is 237.6 secs
Computing kpt #: 298
total cpu time spent up to now is 238.2 secs
Computing kpt #: 299
total cpu time spent up to now is 238.7 secs
Computing kpt #: 300
total cpu time spent up to now is 239.2 secs
Computing kpt #: 301
total cpu time spent up to now is 239.7 secs
Computing kpt #: 302
total cpu time spent up to now is 240.3 secs
Computing kpt #: 303
total cpu time spent up to now is 240.9 secs
Computing kpt #: 304
total cpu time spent up to now is 241.8 secs
Computing kpt #: 305
total cpu time spent up to now is 242.5 secs
Computing kpt #: 306
total cpu time spent up to now is 243.2 secs
Computing kpt #: 307
total cpu time spent up to now is 243.8 secs
Computing kpt #: 308
total cpu time spent up to now is 244.4 secs
Computing kpt #: 309
total cpu time spent up to now is 245.1 secs
Computing kpt #: 310
total cpu time spent up to now is 245.7 secs
Computing kpt #: 311
total cpu time spent up to now is 246.3 secs
Computing kpt #: 312
total cpu time spent up to now is 246.9 secs
Computing kpt #: 313
total cpu time spent up to now is 247.6 secs
Computing kpt #: 314
total cpu time spent up to now is 248.2 secs
Computing kpt #: 315
total cpu time spent up to now is 248.7 secs
Computing kpt #: 316
total cpu time spent up to now is 249.4 secs
Computing kpt #: 317
total cpu time spent up to now is 249.9 secs
Computing kpt #: 318
total cpu time spent up to now is 250.5 secs
Computing kpt #: 319
total cpu time spent up to now is 251.1 secs
Computing kpt #: 320
total cpu time spent up to now is 252.0 secs
Computing kpt #: 321
total cpu time spent up to now is 252.7 secs
Computing kpt #: 322
total cpu time spent up to now is 253.3 secs
Computing kpt #: 323
total cpu time spent up to now is 254.0 secs
Computing kpt #: 324
total cpu time spent up to now is 254.5 secs
Computing kpt #: 325
total cpu time spent up to now is 255.0 secs
Computing kpt #: 326
total cpu time spent up to now is 255.5 secs
Computing kpt #: 327
total cpu time spent up to now is 256.0 secs
Computing kpt #: 328
total cpu time spent up to now is 256.5 secs
Computing kpt #: 329
total cpu time spent up to now is 257.0 secs
Computing kpt #: 330
total cpu time spent up to now is 257.6 secs
Computing kpt #: 331
total cpu time spent up to now is 258.2 secs
Computing kpt #: 332
total cpu time spent up to now is 258.9 secs
Computing kpt #: 333
total cpu time spent up to now is 259.7 secs
Computing kpt #: 334
total cpu time spent up to now is 260.5 secs
Computing kpt #: 335
total cpu time spent up to now is 261.1 secs
Computing kpt #: 336
total cpu time spent up to now is 262.1 secs
Computing kpt #: 337
total cpu time spent up to now is 263.2 secs
Computing kpt #: 338
total cpu time spent up to now is 264.2 secs
Computing kpt #: 339
total cpu time spent up to now is 265.4 secs
Computing kpt #: 340
total cpu time spent up to now is 266.5 secs
Computing kpt #: 341
total cpu time spent up to now is 267.2 secs
Computing kpt #: 342
total cpu time spent up to now is 268.1 secs
Computing kpt #: 343
total cpu time spent up to now is 268.8 secs
Computing kpt #: 344
total cpu time spent up to now is 269.5 secs
Computing kpt #: 345
total cpu time spent up to now is 270.2 secs
Computing kpt #: 346
total cpu time spent up to now is 271.0 secs
Computing kpt #: 347
total cpu time spent up to now is 271.8 secs
Computing kpt #: 348
total cpu time spent up to now is 272.5 secs
Computing kpt #: 349
total cpu time spent up to now is 273.3 secs
Computing kpt #: 350
total cpu time spent up to now is 274.0 secs
Computing kpt #: 351
total cpu time spent up to now is 274.6 secs
Computing kpt #: 352
total cpu time spent up to now is 275.3 secs
Computing kpt #: 353
total cpu time spent up to now is 276.0 secs
Computing kpt #: 354
total cpu time spent up to now is 276.6 secs
Computing kpt #: 355
total cpu time spent up to now is 277.3 secs
Computing kpt #: 356
total cpu time spent up to now is 278.0 secs
Computing kpt #: 357
total cpu time spent up to now is 278.9 secs
Computing kpt #: 358
total cpu time spent up to now is 279.5 secs
Computing kpt #: 359
total cpu time spent up to now is 280.4 secs
Computing kpt #: 360
total cpu time spent up to now is 281.4 secs
Computing kpt #: 361
total cpu time spent up to now is 282.4 secs
Computing kpt #: 362
total cpu time spent up to now is 283.3 secs
Computing kpt #: 363
total cpu time spent up to now is 284.0 secs
Computing kpt #: 364
total cpu time spent up to now is 284.9 secs
Computing kpt #: 365
total cpu time spent up to now is 285.7 secs
ethr = 6.25E-11, avg # of iterations = 52.6
total cpu time spent up to now is 285.8 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 2085 PWs) bands (ev):
-42.9936 -42.9936 -21.9547 -21.9547 -21.4479 -21.4479 -21.4479 -21.4479
-3.5582 -3.5582 4.7203 4.7203 4.7534 4.7534 4.7534 4.7534
8.3504 8.3504 8.3504 8.3504 9.7857 9.7857 12.0236 12.0236
k = 0.0091-0.0052 0.0074 ( 2085 PWs) bands (ev):
-42.9936 -42.9936 -21.9547 -21.9547 -21.4479 -21.4479 -21.4479 -21.4479
-3.5573 -3.5573 4.7197 4.7197 4.7520 4.7520 4.7537 4.7537
8.3488 8.3488 8.3510 8.3510 9.7894 9.7894 12.0214 12.0214
k = 0.0182-0.0105 0.0148 ( 2085 PWs) bands (ev):
-42.9936 -42.9936 -21.9548 -21.9548 -21.4480 -21.4480 -21.4479 -21.4479
-3.5547 -3.5547 4.7174 4.7174 4.7486 4.7486 4.7546 4.7546
8.3442 8.3442 8.3526 8.3526 9.8004 9.8004 12.0137 12.0137
k = 0.0273-0.0157 0.0223 ( 2069 PWs) bands (ev):
-42.9936 -42.9936 -21.9548 -21.9548 -21.4481 -21.4481 -21.4480 -21.4480
-3.5505 -3.5505 4.7117 4.7117 4.7450 4.7450 4.7563 4.7563
8.3364 8.3364 8.3553 8.3553 9.8185 9.8185 11.9993 11.9993
k = 0.0364-0.0210 0.0297 ( 2061 PWs) bands (ev):
-42.9936 -42.9936 -21.9549 -21.9549 -21.4483 -21.4483 -21.4480 -21.4480
-3.5445 -3.5445 4.7005 4.7005 4.7433 4.7433 4.7585 4.7585
8.3256 8.3256 8.3591 8.3591 9.8438 9.8438 11.9786 11.9789
k = 0.0455-0.0262 0.0371 ( 2061 PWs) bands (ev):
-42.9935 -42.9935 -21.9551 -21.9551 -21.4486 -21.4486 -21.4482 -21.4482
-3.5369 -3.5369 4.6836 4.6836 4.7437 4.7437 4.7613 4.7613
8.3118 8.3118 8.3639 8.3639 9.8758 9.8758 11.9519 11.9531
k = 0.0545-0.0315 0.0445 ( 2045 PWs) bands (ev):
-42.9935 -42.9935 -21.9553 -21.9553 -21.4489 -21.4489 -21.4483 -21.4483
-3.5276 -3.5276 4.6618 4.6618 4.7460 4.7460 4.7649 4.7649
8.2951 8.2951 8.3698 8.3698 9.9144 9.9144 11.9198 11.9205
k = 0.0636-0.0367 0.0520 ( 2045 PWs) bands (ev):
-42.9935 -42.9935 -21.9556 -21.9556 -21.4493 -21.4493 -21.4484 -21.4484
-3.5166 -3.5166 4.6358 4.6358 4.7493 4.7493 4.7689 4.7689
8.2755 8.2755 8.3767 8.3767 9.9593 9.9593 11.8824 11.8830
k = 0.0727-0.0420 0.0594 ( 2045 PWs) bands (ev):
-42.9934 -42.9934 -21.9559 -21.9559 -21.4498 -21.4498 -21.4487 -21.4487
-3.5041 -3.5041 4.6062 4.6062 4.7536 4.7536 4.7736 4.7736
8.2533 8.2533 8.3846 8.3846 10.0101 10.0101 11.8403 11.8406
k = 0.0818-0.0472 0.0668 ( 2033 PWs) bands (ev):
-42.9934 -42.9934 -21.9563 -21.9563 -21.4503 -21.4503 -21.4489 -21.4489
-3.4899 -3.4899 4.5734 4.5734 4.7587 4.7587 4.7789 4.7789
8.2285 8.2285 8.3935 8.3935 10.0663 10.0663 11.7937 11.7943
k = 0.0909-0.0525 0.0742 ( 2037 PWs) bands (ev):
-42.9933 -42.9933 -21.9567 -21.9567 -21.4510 -21.4510 -21.4491 -21.4491
-3.4742 -3.4742 4.5377 4.5377 4.7645 4.7645 4.7848 4.7848
8.2011 8.2011 8.4034 8.4034 10.1277 10.1277 11.7430 11.7432
k = 0.1000-0.0577 0.0816 ( 2029 PWs) bands (ev):
-42.9932 -42.9932 -21.9571 -21.9571 -21.4516 -21.4516 -21.4494 -21.4494
-3.4570 -3.4570 4.4995 4.4995 4.7710 4.7710 4.7914 4.7914
8.1715 8.1715 8.4143 8.4143 10.1937 10.1937 11.6885 11.6889
k = 0.1091-0.0630 0.0891 ( 2029 PWs) bands (ev):
-42.9932 -42.9932 -21.9576 -21.9576 -21.4523 -21.4523 -21.4498 -21.4498
-3.4383 -3.4383 4.4590 4.4590 4.7782 4.7782 4.7985 4.7985
8.1397 8.1397 8.4261 8.4261 10.2640 10.2640 11.6297 11.6304
k = 0.1182-0.0682 0.0965 ( 2029 PWs) bands (ev):
-42.9931 -42.9931 -21.9581 -21.9581 -21.4531 -21.4531 -21.4501 -21.4501
-3.4181 -3.4181 4.4167 4.4167 4.7861 4.7861 4.8063 4.8063
8.1058 8.1058 8.4388 8.4388 10.3379 10.3379 11.5677 11.5678
k = 0.1273-0.0735 0.1039 ( 2029 PWs) bands (ev):
-42.9930 -42.9930 -21.9587 -21.9587 -21.4540 -21.4540 -21.4505 -21.4505
-3.3966 -3.3966 4.3728 4.3728 4.7946 4.7946 4.8147 4.8147
8.0702 8.0702 8.4524 8.4524 10.4152 10.4152 11.5030 11.5032
k = 0.1364-0.0787 0.1113 ( 2029 PWs) bands (ev):
-42.9929 -42.9929 -21.9592 -21.9592 -21.4548 -21.4548 -21.4509 -21.4509
-3.3737 -3.3737 4.3276 4.3276 4.8037 4.8037 4.8238 4.8238
8.0328 8.0328 8.4668 8.4668 10.4952 10.4952 11.4358 11.4360
k = 0.1455-0.0840 0.1188 ( 2029 PWs) bands (ev):
-42.9928 -42.9928 -21.9599 -21.9599 -21.4557 -21.4557 -21.4513 -21.4513
-3.3495 -3.3495 4.2814 4.2814 4.8135 4.8135 4.8334 4.8334
7.9940 7.9940 8.4821 8.4821 10.5775 10.5775 11.3665 11.3665
k = 0.1545-0.0892 0.1262 ( 2029 PWs) bands (ev):
-42.9927 -42.9927 -21.9605 -21.9605 -21.4567 -21.4567 -21.4517 -21.4517
-3.3241 -3.3241 4.2344 4.2344 4.8240 4.8240 4.8436 4.8436
7.9539 7.9539 8.4981 8.4981 10.6614 10.6614 11.2954 11.2954
k = 0.1636-0.0945 0.1336 ( 2017 PWs) bands (ev):
-42.9926 -42.9926 -21.9611 -21.9611 -21.4576 -21.4576 -21.4521 -21.4521
-3.2976 -3.2976 4.1869 4.1869 4.8351 4.8351 4.8546 4.8546
7.9127 7.9127 8.5149 8.5149 10.7465 10.7465 11.2228 11.2228
k = 0.1727-0.0997 0.1410 ( 2025 PWs) bands (ev):
-42.9925 -42.9925 -21.9619 -21.9619 -21.4587 -21.4587 -21.4526 -21.4526
-3.2700 -3.2700 4.1391 4.1391 4.8467 4.8467 4.8660 4.8660
7.8704 7.8704 8.5323 8.5323 10.8318 10.8318 11.1489 11.1489
k = 0.1818-0.1050 0.1485 ( 2025 PWs) bands (ev):
-42.9924 -42.9924 -21.9626 -21.9626 -21.4598 -21.4598 -21.4531 -21.4531
-3.2413 -3.2413 4.0912 4.0912 4.8590 4.8590 4.8780 4.8780
7.8275 7.8275 8.5504 8.5504 10.9162 10.9162 11.0739 11.0739
k = 0.1909-0.1102 0.1559 ( 2025 PWs) bands (ev):
-42.9923 -42.9923 -21.9633 -21.9633 -21.4609 -21.4609 -21.4536 -21.4536
-3.2117 -3.2117 4.0434 4.0434 4.8718 4.8718 4.8907 4.8907
7.7840 7.7840 8.5691 8.5691 10.9939 10.9939 10.9981 10.9981
k = 0.2000-0.1155 0.1633 ( 2017 PWs) bands (ev):
-42.9922 -42.9922 -21.9640 -21.9640 -21.4619 -21.4619 -21.4541 -21.4541
-3.1812 -3.1812 3.9960 3.9960 4.8853 4.8853 4.9039 4.9039
7.7403 7.7403 8.5883 8.5883 10.9218 10.9218 10.9303 10.9303
k = 0.2091-0.1207 0.1707 ( 2029 PWs) bands (ev):
-42.9920 -42.9920 -21.9648 -21.9648 -21.4631 -21.4631 -21.4546 -21.4546
-3.1500 -3.1500 3.9489 3.9489 4.8991 4.8991 4.9175 4.9175
7.6962 7.6962 8.6081 8.6081 10.8450 10.8450 10.8542 10.8542
k = 0.2182-0.1260 0.1781 ( 2029 PWs) bands (ev):
-42.9919 -42.9919 -21.9656 -21.9656 -21.4642 -21.4642 -21.4551 -21.4551
-3.1180 -3.1180 3.9025 3.9025 4.9136 4.9136 4.9318 4.9318
7.6522 7.6522 8.6282 8.6282 10.7681 10.7681 10.7778 10.7778
k = 0.2273-0.1312 0.1856 ( 2029 PWs) bands (ev):
-42.9918 -42.9918 -21.9664 -21.9664 -21.4654 -21.4654 -21.4556 -21.4556
-3.0855 -3.0855 3.8568 3.8568 4.9286 4.9286 4.9465 4.9465
7.6083 7.6083 8.6488 8.6488 10.6913 10.6913 10.7014 10.7014
k = 0.2364-0.1365 0.1930 ( 2021 PWs) bands (ev):
-42.9917 -42.9917 -21.9672 -21.9672 -21.4665 -21.4665 -21.4561 -21.4561
-3.0524 -3.0524 3.8120 3.8120 4.9442 4.9442 4.9618 4.9618
7.5648 7.5648 8.6697 8.6697 10.6146 10.6146 10.6251 10.6251
k = 0.2455-0.1417 0.2004 ( 2020 PWs) bands (ev):
-42.9916 -42.9916 -21.9680 -21.9680 -21.4677 -21.4677 -21.4567 -21.4567
-3.0189 -3.0189 3.7682 3.7682 4.9601 4.9601 4.9774 4.9774
7.5217 7.5217 8.6909 8.6909 10.5384 10.5384 10.5491 10.5491
k = 0.2545-0.1470 0.2078 ( 2020 PWs) bands (ev):
-42.9914 -42.9914 -21.9688 -21.9688 -21.4689 -21.4689 -21.4572 -21.4572
-2.9852 -2.9852 3.7255 3.7255 4.9764 4.9764 4.9935 4.9935
7.4793 7.4793 8.7122 8.7122 10.4627 10.4627 10.4737 10.4737
k = 0.2636-0.1522 0.2153 ( 2032 PWs) bands (ev):
-42.9913 -42.9913 -21.9696 -21.9696 -21.4701 -21.4701 -21.4578 -21.4578
-2.9512 -2.9512 3.6839 3.6839 4.9930 4.9930 5.0099 5.0099
7.4377 7.4377 8.7337 8.7337 10.3877 10.3877 10.3990 10.3990
k = 0.2727-0.1575 0.2227 ( 2036 PWs) bands (ev):
-42.9912 -42.9912 -21.9704 -21.9704 -21.4712 -21.4712 -21.4583 -21.4583
-2.9171 -2.9171 3.6436 3.6436 5.0101 5.0101 5.0266 5.0266
7.3971 7.3971 8.7552 8.7552 10.3137 10.3137 10.3253 10.3253
k = 0.2818-0.1627 0.2301 ( 2036 PWs) bands (ev):
-42.9911 -42.9911 -21.9712 -21.9712 -21.4724 -21.4724 -21.4588 -21.4588
-2.8831 -2.8831 3.6047 3.6047 5.0274 5.0274 5.0436 5.0436
7.3576 7.3576 8.7767 8.7767 10.2407 10.2407 10.2525 10.2525
k = 0.2909-0.1680 0.2375 ( 2036 PWs) bands (ev):
-42.9910 -42.9910 -21.9720 -21.9720 -21.4735 -21.4735 -21.4594 -21.4594
-2.8492 -2.8492 3.5672 3.5672 5.0449 5.0449 5.0609 5.0609
7.3192 7.3192 8.7982 8.7982 10.1689 10.1689 10.1811 10.1811
k = 0.3000-0.1732 0.2449 ( 2040 PWs) bands (ev):
-42.9908 -42.9908 -21.9728 -21.9728 -21.4746 -21.4746 -21.4599 -21.4599
-2.8155 -2.8155 3.5312 3.5312 5.0626 5.0626 5.0783 5.0783
7.2822 7.2822 8.8195 8.8195 10.0984 10.0984 10.1110 10.1110
k = 0.3091-0.1785 0.2524 ( 2036 PWs) bands (ev):
-42.9907 -42.9907 -21.9735 -21.9735 -21.4757 -21.4757 -21.4604 -21.4604
-2.7822 -2.7822 3.4967 3.4967 5.0804 5.0804 5.0959 5.0959
7.2467 7.2467 8.8405 8.8405 10.0290 10.0290 10.0425 10.0425
k = 0.3182-0.1837 0.2598 ( 2044 PWs) bands (ev):
-42.9906 -42.9906 -21.9743 -21.9743 -21.4768 -21.4768 -21.4609 -21.4609
-2.7494 -2.7494 3.4637 3.4637 5.0982 5.0982 5.1135 5.1135
7.2128 7.2128 8.8613 8.8613 9.9593 9.9593 9.9756 9.9756
k = 0.3273-0.1890 0.2672 ( 2044 PWs) bands (ev):
-42.9905 -42.9905 -21.9750 -21.9750 -21.4778 -21.4778 -21.4614 -21.4614
-2.7172 -2.7172 3.4324 3.4324 5.1161 5.1161 5.1310 5.1310
7.1805 7.1805 8.8817 8.8817 9.8753 9.8753 9.9066 9.9066
k = 0.3364-0.1942 0.2746 ( 2044 PWs) bands (ev):
-42.9904 -42.9904 -21.9757 -21.9757 -21.4788 -21.4788 -21.4618 -21.4618
-2.6857 -2.6857 3.4027 3.4027 5.1338 5.1338 5.1485 5.1485
7.1499 7.1499 8.9016 8.9016 9.7723 9.7723 9.8395 9.8395
k = 0.3455-0.1994 0.2821 ( 2044 PWs) bands (ev):
-42.9903 -42.9903 -21.9764 -21.9764 -21.4798 -21.4798 -21.4623 -21.4623
-2.6551 -2.6551 3.3746 3.3746 5.1513 5.1513 5.1658 5.1658
7.1211 7.1211 8.9210 8.9210 9.6689 9.6689 9.7779 9.7779
k = 0.3545-0.2047 0.2895 ( 2056 PWs) bands (ev):
-42.9902 -42.9902 -21.9771 -21.9771 -21.4808 -21.4808 -21.4627 -21.4627
-2.6255 -2.6255 3.3482 3.3482 5.1685 5.1685 5.1827 5.1827
7.0942 7.0942 8.9398 8.9398 9.5683 9.5683 9.7192 9.7192
k = 0.3636-0.2099 0.2969 ( 2052 PWs) bands (ev):
-42.9901 -42.9901 -21.9777 -21.9777 -21.4816 -21.4816 -21.4631 -21.4631
-2.5970 -2.5970 3.3234 3.3234 5.1854 5.1854 5.1994 5.1994
7.0691 7.0691 8.9579 8.9579 9.4714 9.4714 9.6633 9.6633
k = 0.3727-0.2152 0.3043 ( 2048 PWs) bands (ev):
-42.9900 -42.9900 -21.9782 -21.9782 -21.4824 -21.4824 -21.4635 -21.4635
-2.5696 -2.5696 3.3004 3.3004 5.2019 5.2019 5.2157 5.2157
7.0461 7.0461 8.9752 8.9752 9.3786 9.3786 9.6102 9.6102
k = 0.3818-0.2204 0.3118 ( 2048 PWs) bands (ev):
-42.9899 -42.9899 -21.9788 -21.9788 -21.4832 -21.4832 -21.4639 -21.4639
-2.5436 -2.5436 3.2790 3.2790 5.2177 5.2177 5.2313 5.2313
7.0249 7.0249 8.9917 8.9917 9.2902 9.2902 9.5599 9.5599
k = 0.3909-0.2257 0.3192 ( 2040 PWs) bands (ev):
-42.9899 -42.9899 -21.9793 -21.9793 -21.4839 -21.4839 -21.4642 -21.4642
-2.5190 -2.5190 3.2593 3.2593 5.2330 5.2330 5.2464 5.2464
7.0056 7.0056 9.0073 9.0073 9.2066 9.2066 9.5127 9.5127
k = 0.4000-0.2309 0.3266 ( 2048 PWs) bands (ev):
-42.9898 -42.9898 -21.9798 -21.9798 -21.4846 -21.4846 -21.4646 -21.4646
-2.4959 -2.4959 3.2413 3.2413 5.2474 5.2474 5.2607 5.2607
6.9883 6.9883 9.0219 9.0219 9.1283 9.1283 9.4686 9.4686
k = 0.4091-0.2362 0.3340 ( 2040 PWs) bands (ev):
-42.9897 -42.9897 -21.9802 -21.9802 -21.4853 -21.4853 -21.4648 -21.4648
-2.4745 -2.4745 3.2249 3.2249 5.2611 5.2611 5.2742 5.2742
6.9728 6.9728 9.0352 9.0352 9.0557 9.0557 9.4278 9.4278
k = 0.4182-0.2414 0.3414 ( 2032 PWs) bands (ev):
-42.9897 -42.9897 -21.9806 -21.9806 -21.4858 -21.4858 -21.4651 -21.4651
-2.4548 -2.4548 3.2101 3.2101 5.2738 5.2738 5.2867 5.2867
6.9591 6.9591 8.9880 8.9880 9.0483 9.0483 9.3905 9.3905
k = 0.4273-0.2467 0.3489 ( 2036 PWs) bands (ev):
-42.9896 -42.9896 -21.9810 -21.9810 -21.4864 -21.4864 -21.4653 -21.4653
-2.4369 -2.4369 3.1969 3.1969 5.2855 5.2855 5.2982 5.2982
6.9472 6.9472 8.9271 8.9271 9.0595 9.0595 9.3567 9.3567
k = 0.4364-0.2519 0.3563 ( 2040 PWs) bands (ev):
-42.9895 -42.9895 -21.9813 -21.9813 -21.4869 -21.4869 -21.4656 -21.4656
-2.4209 -2.4209 3.1854 3.1854 5.2960 5.2960 5.3086 5.3086
6.9370 6.9370 8.8724 8.8724 9.0696 9.0696 9.3265 9.3265
k = 0.4455-0.2572 0.3637 ( 2048 PWs) bands (ev):
-42.9895 -42.9895 -21.9817 -21.9817 -21.4873 -21.4873 -21.4658 -21.4658
-2.4069 -2.4069 3.1754 3.1754 5.3052 5.3052 5.3178 5.3178
6.9283 6.9283 8.8244 8.8244 9.0785 9.0785 9.3002 9.3002
k = 0.4545-0.2624 0.3711 ( 2040 PWs) bands (ev):
-42.9895 -42.9895 -21.9819 -21.9819 -21.4876 -21.4876 -21.4659 -21.4659
-2.3950 -2.3950 3.1670 3.1670 5.3133 5.3133 5.3257 5.3257
6.9213 6.9213 8.7833 8.7833 9.0860 9.0860 9.2777 9.2777
k = 0.4636-0.2677 0.3786 ( 2048 PWs) bands (ev):
-42.9894 -42.9894 -21.9821 -21.9821 -21.4880 -21.4880 -21.4661 -21.4661
-2.3851 -2.3851 3.1600 3.1600 5.3199 5.3199 5.3323 5.3323
6.9156 6.9156 8.7493 8.7493 9.0923 9.0923 9.2592 9.2592
k = 0.4727-0.2729 0.3860 ( 2048 PWs) bands (ev):
-42.9894 -42.9894 -21.9823 -21.9823 -21.4882 -21.4882 -21.4662 -21.4662
-2.3774 -2.3774 3.1547 3.1547 5.3252 5.3252 5.3375 5.3375
6.9113 6.9113 8.7227 8.7227 9.0971 9.0971 9.2447 9.2447
k = 0.4818-0.2782 0.3934 ( 2044 PWs) bands (ev):
-42.9894 -42.9894 -21.9824 -21.9824 -21.4883 -21.4883 -21.4662 -21.4662
-2.3718 -2.3718 3.1510 3.1510 5.3290 5.3290 5.3412 5.3412
6.9083 6.9083 8.7036 8.7036 9.1006 9.1006 9.2343 9.2343
k = 0.4909-0.2834 0.4008 ( 2044 PWs) bands (ev):
-42.9894 -42.9894 -21.9824 -21.9824 -21.4884 -21.4884 -21.4663 -21.4663
-2.3685 -2.3685 3.1487 3.1487 5.3312 5.3312 5.3435 5.3435
6.9065 6.9065 8.6921 8.6921 9.1027 9.1027 9.2280 9.2280
k = 0.5000-0.2887 0.4082 ( 2044 PWs) bands (ev):
-42.9894 -42.9894 -21.9825 -21.9825 -21.4884 -21.4884 -21.4663 -21.4663
-2.3674 -2.3674 3.1479 3.1479 5.3320 5.3320 5.3443 5.3443
6.9059 6.9059 8.6882 8.6882 9.1034 9.1034 9.2259 9.2259
k = 0.5000-0.2887 0.4082 ( 2044 PWs) bands (ev):
-42.9894 -42.9894 -21.9825 -21.9825 -21.4884 -21.4884 -21.4663 -21.4663
-2.3674 -2.3674 3.1479 3.1479 5.3320 5.3320 5.3443 5.3443
6.9059 6.9059 8.6882 8.6882 9.1034 9.1034 9.2259 9.2259
k = 0.5000-0.2784 0.4155 ( 2044 PWs) bands (ev):
-42.9894 -42.9894 -21.9827 -21.9822 -21.4887 -21.4882 -21.4663 -21.4663
-2.3677 -2.3671 3.1491 3.1492 5.3301 5.3308 5.3421 5.3436
6.9060 6.9065 8.6825 8.6861 9.0940 9.0991 9.2300 9.2300
k = 0.5000-0.2681 0.4228 ( 2044 PWs) bands (ev):
-42.9894 -42.9894 -21.9829 -21.9820 -21.4889 -21.4879 -21.4663 -21.4663
-2.3680 -2.3668 3.1527 3.1530 5.3242 5.3260 5.3377 5.3413
6.9069 6.9078 8.6695 8.6763 9.0783 9.0851 9.2335 9.2345
k = 0.5000-0.2577 0.4301 ( 2048 PWs) bands (ev):
-42.9894 -42.9894 -21.9832 -21.9818 -21.4892 -21.4876 -21.4664 -21.4664
-2.3684 -2.3665 3.1588 3.1591 5.3132 5.3161 5.3328 5.3382
6.9085 6.9099 8.6501 8.6599 9.0628 9.0694 9.2380 9.2392
k = 0.5000-0.2474 0.4374 ( 2048 PWs) bands (ev):
-42.9894 -42.9894 -21.9834 -21.9815 -21.4894 -21.4872 -21.4665 -21.4665
-2.3687 -2.3662 3.1673 3.1678 5.2972 5.3007 5.3278 5.3347
6.9108 6.9126 8.6258 8.6381 9.0498 9.0556 9.2440 9.2454
k = 0.5000-0.2371 0.4447 ( 2050 PWs) bands (ev):
-42.9894 -42.9894 -21.9837 -21.9813 -21.4896 -21.4869 -21.4666 -21.4666
-2.3690 -2.3659 3.1782 3.1788 5.2763 5.2803 5.3223 5.3305
6.9138 6.9159 8.5981 8.6124 9.0397 9.0445 9.2515 9.2532
k = 0.5000-0.2268 0.4520 ( 2054 PWs) bands (ev):
-42.9894 -42.9894 -21.9839 -21.9811 -21.4897 -21.4865 -21.4668 -21.4667
-2.3694 -2.3657 3.1915 3.1923 5.2510 5.2555 5.3162 5.3256
6.9173 6.9199 8.5683 8.5843 9.0320 9.0360 9.2605 9.2625
k = 0.5000-0.2165 0.4593 ( 2048 PWs) bands (ev):
-42.9894 -42.9894 -21.9841 -21.9808 -21.4898 -21.4861 -21.4669 -21.4668
-2.3697 -2.3654 3.2073 3.2081 5.2216 5.2264 5.3094 5.3200
6.9214 6.9243 8.5376 8.5549 9.0263 9.0296 9.2709 9.2732
k = 0.5000-0.2062 0.4666 ( 2048 PWs) bands (ev):
-42.9894 -42.9894 -21.9843 -21.9806 -21.4900 -21.4857 -21.4671 -21.4670
-2.3700 -2.3652 3.2253 3.2263 5.1882 5.1935 5.3021 5.3138
6.9260 6.9292 8.5069 8.5252 9.0222 9.0249 9.2825 9.2851
k = 0.5000-0.1959 0.4739 ( 2048 PWs) bands (ev):
-42.9894 -42.9894 -21.9845 -21.9803 -21.4901 -21.4853 -21.4673 -21.4671
-2.3703 -2.3650 3.2457 3.2468 5.1511 5.1568 5.2942 5.3071
6.9309 6.9344 8.4768 8.4958 9.0192 9.0214 9.2952 9.2982
k = 0.5000-0.1856 0.4811 ( 2048 PWs) bands (ev):
-42.9894 -42.9894 -21.9847 -21.9801 -21.4902 -21.4849 -21.4675 -21.4673
-2.3707 -2.3648 3.2683 3.2697 5.1106 5.1168 5.2860 5.2999
6.9362 6.9399 8.4477 8.4673 9.0171 9.0189 9.3089 9.3122
k = 0.5000-0.1753 0.4884 ( 2044 PWs) bands (ev):
-42.9894 -42.9894 -21.9849 -21.9799 -21.4902 -21.4844 -21.4677 -21.4674
-2.3709 -2.3645 3.2932 3.2948 5.0671 5.0737 5.2774 5.2924
6.9417 6.9456 8.4200 8.4400 9.0157 9.0172 9.3234 9.3270
k = 0.5000-0.1650 0.4957 ( 2048 PWs) bands (ev):
-42.9894 -42.9894 -21.9851 -21.9797 -21.4903 -21.4839 -21.4680 -21.4677
-2.3713 -2.3643 3.3202 3.3220 5.0208 5.0278 5.2686 5.2845
6.9473 6.9514 8.3938 8.4142 9.0148 9.0160 9.3385 9.3425
k = 0.5000-0.1546 0.5030 ( 2048 PWs) bands (ev):
-42.9894 -42.9894 -21.9852 -21.9795 -21.4903 -21.4835 -21.4683 -21.4678
-2.3716 -2.3642 3.3494 3.3515 4.9720 4.9795 5.2598 5.2766
6.9530 6.9572 8.3693 8.3900 9.0143 9.0153 9.3540 9.3583
k = 0.5000-0.1443 0.5103 ( 2044 PWs) bands (ev):
-42.9894 -42.9894 -21.9854 -21.9793 -21.4904 -21.4829 -21.4687 -21.4680
-2.3718 -2.3640 3.3806 3.3829 4.9211 4.9291 5.2509 5.2686
6.9586 6.9630 8.3466 8.3675 9.0141 9.0149 9.3698 9.3744
k = 0.5000-0.1340 0.5176 ( 2044 PWs) bands (ev):
-42.9894 -42.9894 -21.9855 -21.9791 -21.4904 -21.4824 -21.4690 -21.4682
-2.3721 -2.3638 3.4137 3.4164 4.8684 4.8769 5.2422 5.2607
6.9642 6.9687 8.3257 8.3467 9.0142 9.0148 9.3855 9.3904
k = 0.5000-0.1237 0.5249 ( 2052 PWs) bands (ev):
-42.9894 -42.9894 -21.9857 -21.9790 -21.4904 -21.4820 -21.4694 -21.4684
-2.3724 -2.3637 3.4487 3.4518 4.8142 4.8232 5.2337 5.2529
6.9696 6.9742 8.3065 8.3276 9.0144 9.0148 9.4010 9.4063
k = 0.5000-0.1134 0.5322 ( 2048 PWs) bands (ev):
-42.9894 -42.9894 -21.9858 -21.9788 -21.4904 -21.4814 -21.4698 -21.4686
-2.3726 -2.3636 3.4854 3.4889 4.7588 4.7684 5.2255 5.2454
6.9748 6.9795 8.2891 8.3103 9.0147 9.0151 9.4162 9.4218
k = 0.5000-0.1031 0.5395 ( 2040 PWs) bands (ev):
-42.9894 -42.9894 -21.9859 -21.9786 -21.4904 -21.4809 -21.4702 -21.4688
-2.3728 -2.3634 3.5236 3.5277 4.7027 4.7130 5.2178 5.2382
6.9798 6.9845 8.2735 8.2948 9.0152 9.0154 9.4309 9.4367
k = 0.5000-0.0928 0.5468 ( 2044 PWs) bands (ev):
-42.9894 -42.9894 -21.9860 -21.9785 -21.4904 -21.4803 -21.4706 -21.4689
-2.3731 -2.3633 3.5631 3.5678 4.6463 4.6572 5.2105 5.2315
6.9844 6.9891 8.2595 8.2808 9.0156 9.0157 9.4447 9.4508
k = 0.5000-0.0825 0.5541 ( 2040 PWs) bands (ev):
-42.9894 -42.9894 -21.9861 -21.9784 -21.4903 -21.4798 -21.4710 -21.4691
-2.3733 -2.3633 3.6037 3.6092 4.5898 4.6016 5.2038 5.2253
6.9887 6.9934 8.2472 8.2685 9.0161 9.0161 9.4576 9.4640
k = 0.5000-0.0722 0.5613 ( 2044 PWs) bands (ev):
-42.9894 -42.9894 -21.9862 -21.9783 -21.4903 -21.4793 -21.4715 -21.4692
-2.3734 -2.3632 3.6449 3.6514 4.5339 4.5467 5.1978 5.2196
6.9925 6.9973 8.2365 8.2578 9.0165 9.0166 9.4694 9.4760
k = 0.5000-0.0619 0.5686 ( 2044 PWs) bands (ev):
-42.9894 -42.9894 -21.9863 -21.9782 -21.4903 -21.4787 -21.4719 -21.4694
-2.3736 -2.3631 3.6863 3.6940 4.4792 4.4932 5.1924 5.2146
6.9959 7.0007 8.2273 8.2486 9.0169 9.0170 9.4800 9.4868
k = 0.5000-0.0515 0.5759 ( 2044 PWs) bands (ev):
-42.9894 -42.9894 -21.9864 -21.9781 -21.4903 -21.4782 -21.4724 -21.4695
-2.3737 -2.3630 3.7271 3.7362 4.4265 4.4420 5.1877 5.2103
6.9988 7.0036 8.2196 8.2409 9.0173 9.0174 9.4891 9.4961
k = 0.5000-0.0412 0.5832 ( 2032 PWs) bands (ev):
-42.9894 -42.9894 -21.9864 -21.9780 -21.4903 -21.4776 -21.4728 -21.4695
-2.3738 -2.3630 3.7662 3.7770 4.3769 4.3942 5.1839 5.2067
7.0013 7.0061 8.2133 8.2347 9.0176 9.0178 9.4968 9.5039
k = 0.5000-0.0309 0.5905 ( 2034 PWs) bands (ev):
-42.9894 -42.9894 -21.9864 -21.9779 -21.4903 -21.4772 -21.4733 -21.4696
-2.3739 -2.3629 3.8017 3.8146 4.3324 4.3518 5.1809 5.2039
7.0032 7.0080 8.2085 8.2298 9.0178 9.0181 9.5029 9.5101
k = 0.5000-0.0206 0.5978 ( 2044 PWs) bands (ev):
-42.9894 -42.9894 -21.9865 -21.9779 -21.4903 -21.4768 -21.4737 -21.4697
-2.3740 -2.3630 3.8312 3.8464 4.2957 4.3174 5.1786 5.2018
7.0045 7.0093 8.2051 8.2264 9.0180 9.0183 9.5073 9.5146
k = 0.5000-0.0103 0.6051 ( 2048 PWs) bands (ev):
-42.9894 -42.9894 -21.9865 -21.9779 -21.4903 -21.4764 -21.4740 -21.4697
-2.3741 -2.3630 3.8512 3.8684 4.2707 4.2944 5.1773 5.2005
7.0053 7.0101 8.2030 8.2243 9.0181 9.0184 9.5099 9.5173
k = 0.5000-0.0000 0.6124 ( 2048 PWs) bands (ev):
-42.9894 -42.9894 -21.9865 -21.9779 -21.4903 -21.4763 -21.4742 -21.4698
-2.3741 -2.3630 3.8584 3.8763 4.2617 4.2862 5.1769 5.2001
7.0056 7.0104 8.2023 8.2236 9.0182 9.0185 9.5108 9.5182
k = 0.5000-0.0000 0.6124 ( 2048 PWs) bands (ev):
-42.9894 -42.9894 -21.9865 -21.9779 -21.4903 -21.4763 -21.4742 -21.4698
-2.3741 -2.3630 3.8584 3.8763 4.2617 4.2862 5.1769 5.2001
7.0056 7.0104 8.2023 8.2236 9.0182 9.0185 9.5108 9.5182
k = 0.4938 0.0108 0.6124 ( 2048 PWs) bands (ev):
-42.9894 -42.9894 -21.9865 -21.9779 -21.4903 -21.4764 -21.4741 -21.4697
-2.3743 -2.3632 3.8550 3.8726 4.2655 4.2896 5.1772 5.2005
7.0066 7.0114 8.2029 8.2242 9.0168 9.0182 9.5116 9.5192
k = 0.4875 0.0217 0.6124 ( 2044 PWs) bands (ev):
-42.9894 -42.9894 -21.9865 -21.9779 -21.4903 -21.4765 -21.4739 -21.4697
-2.3749 -2.3639 3.8456 3.8621 4.2760 4.2991 5.1784 5.2015
7.0096 7.0144 8.2047 8.2260 9.0132 9.0161 9.5142 9.5224
k = 0.4813 0.0325 0.6124 ( 2034 PWs) bands (ev):
-42.9894 -42.9894 -21.9864 -21.9778 -21.4903 -21.4768 -21.4736 -21.4695
-2.3759 -2.3649 3.8314 3.8464 4.2916 4.3134 5.1803 5.2032
7.0145 7.0192 8.2081 8.2293 9.0075 9.0119 9.5187 9.5280
k = 0.4750 0.0433 0.6124 ( 2033 PWs) bands (ev):
-42.9894 -42.9894 -21.9863 -21.9778 -21.4902 -21.4770 -21.4733 -21.4694
-2.3771 -2.3662 3.8137 3.8271 4.3105 4.3310 5.1830 5.2056
7.0209 7.0256 8.2131 8.2343 8.9993 9.0052 9.5253 9.5358
k = 0.4688 0.0541 0.6124 ( 2033 PWs) bands (ev):
-42.9894 -42.9894 -21.9863 -21.9778 -21.4903 -21.4773 -21.4730 -21.4693
-2.3786 -2.3677 3.7937 3.8055 4.3313 4.3507 5.1865 5.2087
7.0288 7.0334 8.2199 8.2410 8.9887 8.9961 9.5340 9.5459
k = 0.4625 0.0650 0.6124 ( 2037 PWs) bands (ev):
-42.9894 -42.9894 -21.9862 -21.9779 -21.4903 -21.4776 -21.4727 -21.4691
-2.3803 -2.3695 3.7725 3.7829 4.3527 4.3713 5.1908 5.2125
7.0377 7.0424 8.2288 8.2498 8.9756 8.9844 9.5449 9.5582
k = 0.4562 0.0758 0.6124 ( 2044 PWs) bands (ev):
-42.9894 -42.9894 -21.9862 -21.9779 -21.4903 -21.4779 -21.4724 -21.4690
-2.3821 -2.3715 3.7508 3.7600 4.3739 4.3921 5.1957 5.2168
7.0476 7.0523 8.2398 8.2607 8.9601 8.9701 9.5579 9.5724
k = 0.4500 0.0866 0.6124 ( 2042 PWs) bands (ev):
-42.9894 -42.9894 -21.9861 -21.9779 -21.4904 -21.4781 -21.4721 -21.4688
-2.3840 -2.3734 3.7293 3.7375 4.3942 4.4124 5.2013 5.2215
7.0582 7.0628 8.2532 8.2740 8.9422 8.9533 9.5729 9.5885
k = 0.4437 0.0974 0.6124 ( 2051 PWs) bands (ev):
-42.9894 -42.9894 -21.9860 -21.9779 -21.4904 -21.4784 -21.4718 -21.4686
-2.3859 -2.3755 3.7085 3.7157 4.4134 4.4316 5.2074 5.2266
7.0691 7.0738 8.2689 8.2896 8.9220 8.9342 9.5896 9.6064
k = 0.4375 0.1083 0.6124 ( 2049 PWs) bands (ev):
-42.9894 -42.9894 -21.9860 -21.9779 -21.4905 -21.4786 -21.4715 -21.4684
-2.3878 -2.3775 3.6886 3.6950 4.4311 4.4496 5.2138 5.2319
7.0801 7.0849 8.2872 8.3076 8.8997 8.9128 9.6081 9.6258
k = 0.4313 0.1191 0.6124 ( 2053 PWs) bands (ev):
-42.9894 -42.9894 -21.9859 -21.9780 -21.4905 -21.4789 -21.4713 -21.4682
-2.3897 -2.3795 3.6701 3.6758 4.4472 4.4661 5.2204 5.2373
7.0909 7.0958 8.3079 8.3282 8.8753 8.8892 9.6281 9.6467
k = 0.4250 0.1299 0.6124 ( 2049 PWs) bands (ev):
-42.9894 -42.9894 -21.9858 -21.9780 -21.4905 -21.4790 -21.4710 -21.4680
-2.3914 -2.3813 3.6530 3.6581 4.4615 4.4809 5.2271 5.2425
7.1014 7.1064 8.3311 8.3511 8.8491 8.8637 9.6495 9.6688
k = 0.4188 0.1407 0.6124 ( 2055 PWs) bands (ev):
-42.9895 -42.9894 -21.9857 -21.9780 -21.4906 -21.4792 -21.4708 -21.4678
-2.3930 -2.3831 3.6376 3.6422 4.4741 4.4940 5.2336 5.2475
7.1111 7.1163 8.3565 8.3763 8.8211 8.8363 9.6721 9.6921
k = 0.4125 0.1516 0.6124 ( 2059 PWs) bands (ev):
-42.9895 -42.9895 -21.9857 -21.9780 -21.4907 -21.4794 -21.4706 -21.4677
-2.3945 -2.3847 3.6240 3.6282 4.4849 4.5052 5.2398 5.2520
7.1200 7.1253 8.3841 8.4037 8.7915 8.8072 9.6958 9.7164
k = 0.4062 0.1624 0.6124 ( 2061 PWs) bands (ev):
-42.9895 -42.9895 -21.9856 -21.9781 -21.4907 -21.4795 -21.4705 -21.4676
-2.3958 -2.3860 3.6124 3.6162 4.4939 4.5147 5.2455 5.2559
7.1278 7.1333 8.4136 8.4329 8.7605 8.7766 9.7203 9.7415
k = 0.4000 0.1732 0.6124 ( 2061 PWs) bands (ev):
-42.9895 -42.9895 -21.9856 -21.9781 -21.4907 -21.4796 -21.4703 -21.4675
-2.3969 -2.3872 3.6027 3.6063 4.5012 4.5224 5.2506 5.2590
7.1345 7.1401 8.4447 8.4636 8.7284 8.7449 9.7452 9.7669
k = 0.3937 0.1840 0.6124 ( 2051 PWs) bands (ev):
-42.9895 -42.9895 -21.9855 -21.9780 -21.4907 -21.4797 -21.4702 -21.4674
-2.3977 -2.3881 3.5952 3.5985 4.5069 4.5284 5.2549 5.2614
7.1398 7.1455 8.4768 8.4954 8.6958 8.7124 9.7698 9.7921
k = 0.3875 0.1949 0.6124 ( 2049 PWs) bands (ev):
-42.9895 -42.9895 -21.9855 -21.9780 -21.4907 -21.4797 -21.4701 -21.4673
-2.3983 -2.3888 3.5898 3.5929 4.5109 4.5326 5.2584 5.2629
7.1436 7.1494 8.5093 8.5271 8.6634 8.6799 9.7927 9.8156
k = 0.3812 0.2057 0.6124 ( 2049 PWs) bands (ev):
-42.9895 -42.9895 -21.9854 -21.9780 -21.4907 -21.4798 -21.4700 -21.4672
-2.3987 -2.3892 3.5865 3.5895 4.5133 4.5351 5.2609 5.2635
7.1459 7.1518 8.5399 8.5557 8.6344 8.6492 9.8107 9.8341
k = 0.3750 0.2165 0.6124 ( 2045 PWs) bands (ev):
-42.9895 -42.9895 -21.9854 -21.9780 -21.4907 -21.4797 -21.4700 -21.4672
-2.3988 -2.3893 3.5854 3.5884 4.5141 4.5360 5.2620 5.2634
7.1467 7.1526 8.5578 8.5687 8.6214 8.6313 9.8181 9.8417
k = 0.3750 0.2165 0.6124 ( 2045 PWs) bands (ev):
-42.9895 -42.9895 -21.9854 -21.9780 -21.4907 -21.4797 -21.4700 -21.4672
-2.3988 -2.3893 3.5854 3.5884 4.5141 4.5360 5.2620 5.2634
7.1467 7.1526 8.5578 8.5687 8.6214 8.6313 9.8181 9.8417
k = 0.3685 0.2128 0.6018 ( 2049 PWs) bands (ev):
-42.9895 -42.9895 -21.9854 -21.9778 -21.4907 -21.4793 -21.4702 -21.4671
-2.4045 -2.3948 3.6266 3.6300 4.4524 4.4744 5.2551 5.2567
7.1807 7.1867 8.5271 8.5383 8.6448 8.6547 9.8253 9.8491
k = 0.3621 0.2090 0.5913 ( 2049 PWs) bands (ev):
-42.9895 -42.9895 -21.9853 -21.9776 -21.4906 -21.4788 -21.4703 -21.4669
-2.4110 -2.4011 3.6687 3.6724 4.3918 4.4139 5.2482 5.2498
7.2177 7.2238 8.4964 8.5076 8.6703 8.6798 9.8295 9.8535
k = 0.3556 0.2053 0.5807 ( 2053 PWs) bands (ev):
-42.9895 -42.9895 -21.9852 -21.9774 -21.4906 -21.4784 -21.4704 -21.4668
-2.4183 -2.4083 3.7115 3.7156 4.3326 4.3549 5.2410 5.2427
7.2577 7.2638 8.4657 8.4769 8.6970 8.7061 9.8311 9.8552
k = 0.3491 0.2016 0.5701 ( 2053 PWs) bands (ev):
-42.9896 -42.9896 -21.9851 -21.9772 -21.4905 -21.4780 -21.4703 -21.4665
-2.4265 -2.4164 3.7546 3.7592 4.2755 4.2979 5.2337 5.2355
7.3009 7.3070 8.4352 8.4464 8.7246 8.7332 9.8305 9.8547
k = 0.3427 0.1978 0.5596 ( 2047 PWs) bands (ev):
-42.9896 -42.9896 -21.9849 -21.9770 -21.4903 -21.4776 -21.4702 -21.4663
-2.4356 -2.4254 3.7975 3.8028 4.2209 4.2436 5.2264 5.2282
7.3472 7.3534 8.4050 8.4161 8.7524 8.7605 9.8282 9.8525
k = 0.3362 0.1941 0.5490 ( 2051 PWs) bands (ev):
-42.9896 -42.9896 -21.9847 -21.9767 -21.4901 -21.4773 -21.4700 -21.4660
-2.4457 -2.4356 3.8394 3.8457 4.1696 4.1928 5.2188 5.2207
7.3967 7.4030 8.3751 8.3861 8.7800 8.7874 9.8250 9.8493
k = 0.3297 0.1904 0.5385 ( 2047 PWs) bands (ev):
-42.9897 -42.9897 -21.9845 -21.9765 -21.4899 -21.4771 -21.4697 -21.4657
-2.4569 -2.4468 3.8787 3.8862 4.1233 4.1472 5.2112 5.2131
7.4495 7.4559 8.3457 8.3566 8.8067 8.8135 9.8214 9.8456
k = 0.3233 0.1866 0.5279 ( 2043 PWs) bands (ev):
-42.9897 -42.9897 -21.9842 -21.9762 -21.4896 -21.4768 -21.4694 -21.4653
-2.4692 -2.4591 3.9118 3.9204 4.0863 4.1107 5.2034 5.2054
7.5056 7.5121 8.3168 8.3276 8.8319 8.8379 9.8183 9.8423
k = 0.3168 0.1829 0.5173 ( 2039 PWs) bands (ev):
-42.9898 -42.9898 -21.9838 -21.9759 -21.4893 -21.4767 -21.4689 -21.4649
-2.4825 -2.4725 3.9305 3.9372 4.0693 4.0913 5.1955 5.1976
7.5651 7.5717 8.2885 8.2992 8.8550 8.8601 9.8165 9.8401
k = 0.3103 0.1792 0.5068 ( 2043 PWs) bands (ev):
-42.9898 -42.9898 -21.9835 -21.9757 -21.4890 -21.4765 -21.4684 -21.4646
-2.4970 -2.4872 3.9261 3.9266 4.0826 4.0978 5.1875 5.1896
7.6278 7.6346 8.2609 8.2715 8.8753 8.8794 9.8167 9.8398
k = 0.3039 0.1754 0.4962 ( 2043 PWs) bands (ev):
-42.9899 -42.9899 -21.9831 -21.9754 -21.4886 -21.4764 -21.4679 -21.4642
-2.5127 -2.5031 3.8996 3.9042 4.1151 4.1247 5.1793 5.1815
7.6939 7.7008 8.2341 8.2446 8.8923 8.8951 9.8198 9.8422
k = 0.2974 0.1717 0.4857 ( 2041 PWs) bands (ev):
-42.9899 -42.9899 -21.9827 -21.9751 -21.4882 -21.4763 -21.4673 -21.4637
-2.5296 -2.5201 3.8686 3.8758 4.1545 4.1609 5.1710 5.1732
7.7632 7.7704 8.2082 8.2187 8.9053 8.9068 9.8265 9.8480
k = 0.2909 0.1680 0.4751 ( 2041 PWs) bands (ev):
-42.9900 -42.9900 -21.9823 -21.9748 -21.4877 -21.4761 -21.4666 -21.4633
-2.5476 -2.5384 3.8381 3.8465 4.1962 4.2007 5.1625 5.1648
7.8357 7.8432 8.1834 8.1937 8.9140 8.9140 9.8373 9.8577
k = 0.2845 0.1642 0.4646 ( 2045 PWs) bands (ev):
-42.9900 -42.9900 -21.9818 -21.9745 -21.4872 -21.4760 -21.4660 -21.4628
-2.5669 -2.5579 3.8097 3.8186 4.2383 4.2417 5.1538 5.1561
7.9111 7.9191 8.1596 8.1699 8.9166 8.9183 9.8526 9.8719
k = 0.2780 0.1605 0.4540 ( 2041 PWs) bands (ev):
-42.9901 -42.9901 -21.9813 -21.9741 -21.4866 -21.4758 -21.4653 -21.4623
-2.5873 -2.5786 3.7843 3.7933 4.2803 4.2829 5.1450 5.1473
7.9894 7.9978 8.1372 8.1474 8.9149 8.9184 9.8726 9.8905
k = 0.2716 0.1568 0.4434 ( 2041 PWs) bands (ev):
-42.9902 -42.9902 -21.9807 -21.9738 -21.4860 -21.4755 -21.4647 -21.4619
-2.6088 -2.6005 3.7620 3.7709 4.3215 4.3236 5.1359 5.1383
8.0695 8.0785 8.1167 8.1268 8.9092 8.9147 9.8970 9.9137
k = 0.2651 0.1530 0.4329 ( 2033 PWs) bands (ev):
-42.9903 -42.9902 -21.9801 -21.9734 -21.4852 -21.4752 -21.4639 -21.4613
-2.6315 -2.6235 3.7432 3.7518 4.3618 4.3636 5.1267 5.1291
8.0951 8.1041 8.1552 8.1640 8.9005 8.9079 9.9258 9.9411
k = 0.2586 0.1493 0.4223 ( 2025 PWs) bands (ev):
-42.9903 -42.9903 -21.9794 -21.9729 -21.4845 -21.4749 -21.4632 -21.4608
-2.6553 -2.6476 3.7279 3.7362 4.4009 4.4024 5.1172 5.1196
8.0771 8.0865 8.2386 8.2489 8.8899 8.8994 9.9583 9.9724
k = 0.2522 0.1456 0.4118 ( 2029 PWs) bands (ev):
-42.9904 -42.9904 -21.9788 -21.9725 -21.4837 -21.4746 -21.4625 -21.4603
-2.6801 -2.6728 3.7162 3.7241 4.4386 4.4399 5.1075 5.1099
8.0603 8.0697 8.3227 8.3342 8.8792 8.8909 9.9942 10.0070
k = 0.2457 0.1418 0.4012 ( 2029 PWs) bands (ev):
-42.9905 -42.9905 -21.9781 -21.9721 -21.4828 -21.4742 -21.4619 -21.4598
-2.7060 -2.6990 3.7082 3.7156 4.4748 4.4759 5.0975 5.0999
8.0451 8.0544 8.4045 8.4173 8.8713 8.8852 10.0328 10.0446
k = 0.2392 0.1381 0.3907 ( 2029 PWs) bands (ev):
-42.9906 -42.9906 -21.9774 -21.9716 -21.4820 -21.4737 -21.4612 -21.4593
-2.7327 -2.7261 3.7038 3.7107 4.5093 4.5103 5.0872 5.0897
8.0316 8.0408 8.4797 8.4937 8.8714 8.8872 10.0738 10.0845
k = 0.2328 0.1344 0.3801 ( 2031 PWs) bands (ev):
-42.9907 -42.9907 -21.9766 -21.9712 -21.4810 -21.4732 -21.4605 -21.4587
-2.7604 -2.7541 3.7030 3.7094 4.5420 4.5430 5.0768 5.0792
8.0198 8.0289 8.5413 8.5554 8.8876 8.9043 10.1167 10.1264
k = 0.2263 0.1307 0.3695 ( 2031 PWs) bands (ev):
-42.9908 -42.9908 -21.9759 -21.9707 -21.4800 -21.4727 -21.4598 -21.4582
-2.7888 -2.7829 3.7057 3.7116 4.5729 4.5738 5.0660 5.0684
8.0098 8.0188 8.5818 8.5936 8.9293 8.9443 10.1609 10.1697
k = 0.2198 0.1269 0.3590 ( 2037 PWs) bands (ev):
-42.9909 -42.9909 -21.9751 -21.9702 -21.4790 -21.4721 -21.4592 -21.4577
-2.8179 -2.8124 3.7120 3.7174 4.6018 4.6027 5.0550 5.0574
8.0017 8.0106 8.5995 8.6075 8.9974 9.0091 10.2062 10.2141
k = 0.2134 0.1232 0.3484 ( 2035 PWs) bands (ev):
-42.9910 -42.9910 -21.9743 -21.9697 -21.4779 -21.4715 -21.4586 -21.4572
-2.8476 -2.8424 3.7217 3.7266 4.6288 4.6296 5.0437 5.0461
7.9954 8.0041 8.6002 8.6046 9.0847 9.0932 10.2521 10.2592
k = 0.2069 0.1195 0.3379 ( 2027 PWs) bands (ev):
-42.9911 -42.9911 -21.9734 -21.9691 -21.4768 -21.4708 -21.4579 -21.4567
-2.8778 -2.8731 3.7348 3.7391 4.6536 4.6544 5.0322 5.0346
7.9911 7.9997 8.5910 8.5925 9.1836 9.1896 10.2983 10.3046
k = 0.2004 0.1157 0.3273 ( 2027 PWs) bands (ev):
-42.9912 -42.9912 -21.9726 -21.9685 -21.4756 -21.4701 -21.4573 -21.4562
-2.9085 -2.9041 3.7511 3.7550 4.6764 4.6772 5.0205 5.0229
7.9887 7.9971 8.5758 8.5763 9.2896 9.2939 10.3446 10.3501
k = 0.1940 0.1120 0.3167 ( 2027 PWs) bands (ev):
-42.9913 -42.9913 -21.9717 -21.9680 -21.4745 -21.4693 -21.4567 -21.4557
-2.9395 -2.9354 3.7706 3.7739 4.6970 4.6978 5.0086 5.0109
7.9882 7.9964 8.5570 8.5590 9.4001 9.4033 10.3907 10.3954
k = 0.1875 0.1083 0.3062 ( 2029 PWs) bands (ev):
-42.9914 -42.9914 -21.9709 -21.9674 -21.4733 -21.4685 -21.4561 -21.4552
-2.9707 -2.9670 3.7930 3.7959 4.7155 4.7164 4.9965 4.9988
7.9895 7.9975 8.5374 8.5406 9.5135 9.5160 10.4362 10.4401
k = 0.1810 0.1045 0.2956 ( 2027 PWs) bands (ev):
-42.9915 -42.9915 -21.9700 -21.9668 -21.4720 -21.4677 -21.4556 -21.4547
-3.0020 -2.9986 3.8183 3.8208 4.7319 4.7328 4.9842 4.9865
7.9927 8.0006 8.5180 8.5219 9.6289 9.6309 10.4810 10.4841
k = 0.1746 0.1008 0.2851 ( 2031 PWs) bands (ev):
-42.9916 -42.9916 -21.9691 -21.9662 -21.4708 -21.4668 -21.4550 -21.4543
-3.0334 -3.0303 3.8463 3.8484 4.7462 4.7471 4.9718 4.9741
7.9976 8.0053 8.4991 8.5036 9.7451 9.7471 10.5249 10.5270
k = 0.1681 0.0971 0.2745 ( 2027 PWs) bands (ev):
-42.9917 -42.9917 -21.9683 -21.9655 -21.4695 -21.4659 -21.4545 -21.4538
-3.0646 -3.0619 3.8769 3.8786 4.7586 4.7595 4.9594 4.9616
8.0044 8.0119 8.4811 8.4861 9.8613 9.8634 10.5675 10.5686
k = 0.1616 0.0933 0.2640 ( 2027 PWs) bands (ev):
-42.9919 -42.9919 -21.9674 -21.9649 -21.4683 -21.4650 -21.4540 -21.4534
-3.0957 -3.0932 3.9099 3.9112 4.7689 4.7698 4.9469 4.9491
8.0128 8.0201 8.4643 8.4696 9.9763 9.9789 10.6088 10.6089
k = 0.1552 0.0896 0.2534 ( 2037 PWs) bands (ev):
-42.9920 -42.9920 -21.9666 -21.9643 -21.4670 -21.4641 -21.4535 -21.4530
-3.1265 -3.1242 3.9450 3.9460 4.7773 4.7783 4.9343 4.9365
8.0227 8.0298 8.4487 8.4543 10.0885 10.0919 10.6477 10.6492
k = 0.1487 0.0859 0.2428 ( 2037 PWs) bands (ev):
-42.9921 -42.9921 -21.9657 -21.9637 -21.4658 -21.4631 -21.4530 -21.4526
-3.1568 -3.1549 3.9821 3.9828 4.7840 4.7850 4.9218 4.9240
8.0342 8.0411 8.4345 8.4402 10.1956 10.2003 10.6858 10.6892
k = 0.1422 0.0821 0.2323 ( 2029 PWs) bands (ev):
-42.9922 -42.9922 -21.9648 -21.9631 -21.4645 -21.4621 -21.4526 -21.4522
-3.1867 -3.1849 4.0211 4.0215 4.7889 4.7900 4.9095 4.9116
8.0471 8.0538 8.4216 8.4273 10.2940 10.3003 10.7250 10.7306
k = 0.1358 0.0784 0.2217 ( 2035 PWs) bands (ev):
-42.9923 -42.9923 -21.9640 -21.9625 -21.4632 -21.4612 -21.4521 -21.4518
-3.2160 -3.2144 4.0616 4.0618 4.7922 4.7933 4.8973 4.8993
8.0612 8.0677 8.4100 8.4158 10.3778 10.3860 10.7692 10.7772
k = 0.1293 0.0747 0.2112 ( 2033 PWs) bands (ev):
-42.9924 -42.9924 -21.9632 -21.9618 -21.4620 -21.4602 -21.4517 -21.4514
-3.2445 -3.2432 4.1033 4.1034 4.7942 4.7953 4.8852 4.8873
8.0765 8.0828 8.3998 8.4055 10.4400 10.4496 10.8240 10.8339
k = 0.1228 0.0709 0.2006 ( 2027 PWs) bands (ev):
-42.9925 -42.9925 -21.9624 -21.9612 -21.4607 -21.4592 -21.4513 -21.4510
-3.2723 -3.2712 4.1460 4.1463 4.7948 4.7960 4.8735 4.8755
8.0927 8.0988 8.3908 8.3965 10.4756 10.4854 10.8937 10.9043
k = 0.1164 0.0672 0.1900 ( 2027 PWs) bands (ev):
-42.9926 -42.9926 -21.9617 -21.9606 -21.4596 -21.4582 -21.4509 -21.4507
-3.2992 -3.2982 4.1896 4.1900 4.7942 4.7954 4.8620 4.8640
8.1098 8.1157 8.3831 8.3886 10.4846 10.4934 10.9770 10.9871
k = 0.1099 0.0635 0.1795 ( 2025 PWs) bands (ev):
-42.9927 -42.9927 -21.9609 -21.9600 -21.4584 -21.4572 -21.4506 -21.4504
-3.3252 -3.3243 4.2336 4.2342 4.7926 4.7938 4.8509 4.8529
8.1276 8.1332 8.3764 8.3818 10.4715 10.4789 11.0687 11.0777
k = 0.1034 0.0597 0.1689 ( 2037 PWs) bands (ev):
-42.9928 -42.9928 -21.9603 -21.9595 -21.4573 -21.4563 -21.4503 -21.4501
-3.3501 -3.3494 4.2779 4.2786 4.7900 4.7912 4.8401 4.8420
8.1458 8.1512 8.3707 8.3759 10.4415 10.4475 11.1640 11.1719
k = 0.0970 0.0560 0.1584 ( 2035 PWs) bands (ev):
-42.9929 -42.9929 -21.9596 -21.9590 -21.4562 -21.4554 -21.4500 -21.4498
-3.3739 -3.3733 4.3222 4.3229 4.7867 4.7880 4.8299 4.8318
8.1644 8.1695 8.3660 8.3710 10.3992 10.4039 11.2597 11.2663
k = 0.0905 0.0523 0.1478 ( 2043 PWs) bands (ev):
-42.9930 -42.9930 -21.9590 -21.9585 -21.4552 -21.4545 -21.4497 -21.4496
-3.3965 -3.3960 4.3659 4.3668 4.7827 4.7840 4.8203 4.8221
8.1830 8.1878 8.3621 8.3668 10.3485 10.3521 11.3534 11.3587
k = 0.0841 0.0485 0.1373 ( 2039 PWs) bands (ev):
-42.9931 -42.9931 -21.9584 -21.9580 -21.4542 -21.4537 -21.4494 -21.4493
-3.4178 -3.4175 4.4090 4.4100 4.7782 4.7795 4.8113 4.8130
8.2017 8.2062 8.3589 8.3634 10.2925 10.2953 11.4436 11.4478
k = 0.0776 0.0448 0.1267 ( 2039 PWs) bands (ev):
-42.9932 -42.9932 -21.9578 -21.9575 -21.4533 -21.4528 -21.4492 -21.4491
-3.4379 -3.4376 4.4511 4.4520 4.7734 4.7747 4.8028 4.8045
8.2200 8.2243 8.3564 8.3606 10.2338 10.2359 11.5292 11.5322
k = 0.0711 0.0411 0.1161 ( 2039 PWs) bands (ev):
-42.9932 -42.9932 -21.9573 -21.9570 -21.4524 -21.4521 -21.4489 -21.4489
-3.4565 -3.4563 4.4916 4.4926 4.7685 4.7696 4.7951 4.7966
8.2379 8.2418 8.3544 8.3583 10.1744 10.1759 11.6094 11.6112
k = 0.0647 0.0373 0.1056 ( 2047 PWs) bands (ev):
-42.9933 -42.9933 -21.9568 -21.9566 -21.4516 -21.4514 -21.4487 -21.4487
-3.4737 -3.4736 4.5303 4.5312 4.7634 4.7645 4.7879 4.7893
8.2550 8.2586 8.3529 8.3565 10.1158 10.1169 11.6834 11.6840
k = 0.0582 0.0336 0.0950 ( 2049 PWs) bands (ev):
-42.9934 -42.9934 -21.9564 -21.9563 -21.4509 -21.4507 -21.4485 -21.4485
-3.4895 -3.4893 4.5667 4.5675 4.7585 4.7595 4.7815 4.7827
8.2713 8.2746 8.3518 8.3551 10.0595 10.0603 11.7502 11.7509
k = 0.0517 0.0299 0.0845 ( 2053 PWs) bands (ev):
-42.9934 -42.9934 -21.9560 -21.9559 -21.4503 -21.4501 -21.4484 -21.4484
-3.5037 -3.5036 4.6004 4.6013 4.7539 4.7547 4.7756 4.7767
8.2866 8.2895 8.3510 8.3540 10.0065 10.0071 11.8095 11.8115
k = 0.0453 0.0261 0.0739 ( 2053 PWs) bands (ev):
-42.9935 -42.9935 -21.9557 -21.9556 -21.4497 -21.4496 -21.4482 -21.4482
-3.5163 -3.5162 4.6311 4.6319 4.7498 4.7505 4.7705 4.7714
8.3006 8.3032 8.3505 8.3531 9.9578 9.9581 11.8617 11.8649
k = 0.0388 0.0224 0.0633 ( 2053 PWs) bands (ev):
-42.9935 -42.9935 -21.9554 -21.9553 -21.4492 -21.4491 -21.4481 -21.4481
-3.5273 -3.5273 4.6582 4.6589 4.7464 4.7470 4.7660 4.7668
8.3131 8.3153 8.3502 8.3525 9.9141 9.9143 11.9066 11.9111
k = 0.0323 0.0187 0.0528 ( 2057 PWs) bands (ev):
-42.9935 -42.9935 -21.9551 -21.9551 -21.4487 -21.4487 -21.4480 -21.4480
-3.5367 -3.5366 4.6811 4.6817 4.7440 4.7445 4.7622 4.7628
8.3240 8.3259 8.3500 8.3519 9.8760 9.8761 11.9442 11.9501
k = 0.0259 0.0149 0.0422 ( 2065 PWs) bands (ev):
-42.9936 -42.9936 -21.9550 -21.9549 -21.4484 -21.4484 -21.4480 -21.4480
-3.5444 -3.5444 4.6990 4.6995 4.7433 4.7436 4.7590 4.7595
8.3332 8.3347 8.3500 8.3515 9.8441 9.8441 11.9746 11.9795
k = 0.0194 0.0112 0.0317 ( 2069 PWs) bands (ev):
-42.9936 -42.9936 -21.9548 -21.9548 -21.4481 -21.4481 -21.4479 -21.4479
-3.5504 -3.5504 4.7111 4.7113 4.7449 4.7450 4.7565 4.7569
8.3405 8.3417 8.3500 8.3512 9.8188 9.8188 11.9975 11.9994
k = 0.0129 0.0075 0.0211 ( 2085 PWs) bands (ev):
-42.9936 -42.9936 -21.9548 -21.9548 -21.4480 -21.4480 -21.4479 -21.4479
-3.5547 -3.5547 4.7173 4.7173 4.7484 4.7484 4.7547 4.7549
8.3458 8.3466 8.3501 8.3509 9.8005 9.8005 12.0131 12.0136
k = 0.0065 0.0037 0.0106 ( 2085 PWs) bands (ev):
-42.9936 -42.9936 -21.9547 -21.9547 -21.4479 -21.4479 -21.4479 -21.4479
-3.5573 -3.5573 4.7197 4.7197 4.7520 4.7520 4.7537 4.7538
8.3492 8.3496 8.3503 8.3506 9.7894 9.7894 12.0214 12.0214
k = 0.0000 0.0000 0.0000 ( 2085 PWs) bands (ev):
-42.9936 -42.9936 -21.9547 -21.9547 -21.4479 -21.4479 -21.4479 -21.4479
-3.5582 -3.5582 4.7203 4.7203 4.7534 4.7534 4.7534 4.7534
8.3504 8.3504 8.3504 8.3504 9.7857 9.7857 12.0236 12.0236
k = 0.0000 0.0000 0.0000 ( 2085 PWs) bands (ev):
-42.9936 -42.9936 -21.9547 -21.9547 -21.4479 -21.4479 -21.4479 -21.4479
-3.5582 -3.5582 4.7203 4.7203 4.7534 4.7534 4.7534 4.7534
8.3504 8.3504 8.3504 8.3504 9.7857 9.7857 12.0236 12.0236
k = 0.0106 0.0061 0.0043 ( 2085 PWs) bands (ev):
-42.9936 -42.9936 -21.9547 -21.9547 -21.4479 -21.4479 -21.4479 -21.4479
-3.5573 -3.5573 4.7197 4.7197 4.7519 4.7519 4.7537 4.7538
8.3496 8.3499 8.3499 8.3502 9.7895 9.7895 12.0213 12.0213
k = 0.0213 0.0123 0.0087 ( 2085 PWs) bands (ev):
-42.9936 -42.9936 -21.9548 -21.9548 -21.4480 -21.4480 -21.4479 -21.4479
-3.5546 -3.5546 4.7172 4.7172 4.7483 4.7483 4.7548 4.7550
8.3477 8.3483 8.3483 8.3490 9.8007 9.8007 12.0115 12.0115
k = 0.0319 0.0184 0.0130 ( 2073 PWs) bands (ev):
-42.9936 -42.9936 -21.9548 -21.9548 -21.4481 -21.4481 -21.4479 -21.4479
-3.5503 -3.5503 4.7109 4.7109 4.7448 4.7448 4.7567 4.7570
8.3449 8.3457 8.3457 8.3468 9.8193 9.8193 11.9909 11.9909
k = 0.0426 0.0246 0.0174 ( 2061 PWs) bands (ev):
-42.9936 -42.9936 -21.9549 -21.9549 -21.4484 -21.4484 -21.4479 -21.4479
-3.5442 -3.5442 4.6983 4.6983 4.7436 4.7436 4.7594 4.7599
8.3411 8.3422 8.3422 8.3436 9.8449 9.8449 11.9607 11.9607
k = 0.0532 0.0307 0.0217 ( 2055 PWs) bands (ev):
-42.9935 -42.9935 -21.9551 -21.9551 -21.4488 -21.4488 -21.4480 -21.4480
-3.5363 -3.5363 4.6797 4.6797 4.7448 4.7448 4.7628 4.7634
8.3365 8.3378 8.3378 8.3396 9.8771 9.8771 11.9223 11.9223
k = 0.0638 0.0369 0.0261 ( 2055 PWs) bands (ev):
-42.9935 -42.9935 -21.9554 -21.9554 -21.4492 -21.4492 -21.4481 -21.4481
-3.5268 -3.5268 4.6559 4.6559 4.7476 4.7476 4.7668 4.7676
8.3310 8.3325 8.3325 8.3347 9.9154 9.9154 11.8767 11.8767
k = 0.0745 0.0430 0.0304 ( 2049 PWs) bands (ev):
-42.9935 -42.9935 -21.9556 -21.9556 -21.4497 -21.4497 -21.4481 -21.4481
-3.5157 -3.5157 4.6277 4.6277 4.7517 4.7517 4.7716 4.7725
8.3249 8.3266 8.3266 8.3292 9.9592 9.9592 11.8249 11.8249
k = 0.0851 0.0491 0.0347 ( 2049 PWs) bands (ev):
-42.9934 -42.9934 -21.9560 -21.9560 -21.4503 -21.4503 -21.4483 -21.4483
-3.5029 -3.5029 4.5958 4.5958 4.7566 4.7566 4.7770 4.7780
8.3183 8.3202 8.3202 8.3232 10.0076 10.0076 11.7678 11.7678
k = 0.0957 0.0553 0.0391 ( 2049 PWs) bands (ev):
-42.9934 -42.9934 -21.9564 -21.9564 -21.4510 -21.4510 -21.4484 -21.4484
-3.4885 -3.4885 4.5604 4.5604 4.7623 4.7623 4.7830 4.7841
8.3113 8.3133 8.3133 8.3167 10.0597 10.0597 11.7066 11.7066
k = 0.1064 0.0614 0.0434 ( 2043 PWs) bands (ev):
-42.9933 -42.9933 -21.9568 -21.9568 -21.4517 -21.4517 -21.4486 -21.4486
-3.4725 -3.4725 4.5222 4.5222 4.7686 4.7686 4.7896 4.7908
8.3041 8.3061 8.3061 8.3100 10.1142 10.1142 11.6429 11.6429
k = 0.1170 0.0676 0.0478 ( 2043 PWs) bands (ev):
-42.9932 -42.9932 -21.9572 -21.9572 -21.4525 -21.4525 -21.4487 -21.4487
-3.4551 -3.4551 4.4813 4.4813 4.7756 4.7756 4.7967 4.7980
8.2968 8.2989 8.2989 8.3032 10.1694 10.1694 11.5781 11.5781
k = 0.1277 0.0737 0.0521 ( 2040 PWs) bands (ev):
-42.9931 -42.9931 -21.9577 -21.9577 -21.4534 -21.4534 -21.4489 -21.4489
-3.4363 -3.4363 4.4381 4.4381 4.7830 4.7830 4.8043 4.8057
8.2895 8.2917 8.2917 8.2965 10.2234 10.2234 11.5144 11.5144
k = 0.1383 0.0798 0.0565 ( 2046 PWs) bands (ev):
-42.9931 -42.9931 -21.9582 -21.9582 -21.4543 -21.4543 -21.4491 -21.4491
-3.4160 -3.4160 4.3930 4.3930 4.7909 4.7909 4.8123 4.8138
8.2825 8.2847 8.2847 8.2899 10.2735 10.2735 11.4546 11.4546
k = 0.1489 0.0860 0.0608 ( 2034 PWs) bands (ev):
-42.9930 -42.9930 -21.9587 -21.9587 -21.4553 -21.4553 -21.4492 -21.4492
-3.3945 -3.3945 4.3464 4.3464 4.7992 4.7992 4.8208 4.8224
8.2760 8.2781 8.2781 8.2838 10.3163 10.3163 11.4018 11.4018
k = 0.1596 0.0921 0.0651 ( 2034 PWs) bands (ev):
-42.9929 -42.9929 -21.9593 -21.9593 -21.4563 -21.4563 -21.4494 -21.4494
-3.3717 -3.3717 4.2984 4.2984 4.8078 4.8078 4.8295 4.8312
8.2700 8.2721 8.2721 8.2782 10.3477 10.3477 11.3601 11.3601
k = 0.1702 0.0983 0.0695 ( 2022 PWs) bands (ev):
-42.9928 -42.9928 -21.9599 -21.9599 -21.4574 -21.4574 -21.4496 -21.4496
-3.3478 -3.3478 4.2495 4.2495 4.8168 4.8168 4.8385 4.8403
8.2648 8.2669 8.2669 8.2734 10.3635 10.3635 11.3333 11.3333
k = 0.1809 0.1044 0.0738 ( 2022 PWs) bands (ev):
-42.9927 -42.9927 -21.9605 -21.9605 -21.4585 -21.4585 -21.4498 -21.4498
-3.3228 -3.3228 4.1999 4.1999 4.8258 4.8258 4.8477 4.8496
8.2605 8.2625 8.2625 8.2694 10.3604 10.3604 11.3245 11.3245
k = 0.1915 0.1106 0.0782 ( 2028 PWs) bands (ev):
-42.9926 -42.9926 -21.9612 -21.9612 -21.4597 -21.4597 -21.4501 -21.4501
-3.2969 -3.2969 4.1498 4.1498 4.8350 4.8350 4.8570 4.8589
8.2572 8.2591 8.2591 8.2665 10.3374 10.3374 11.3342 11.3342
k = 0.2021 0.1167 0.0825 ( 2028 PWs) bands (ev):
-42.9925 -42.9925 -21.9619 -21.9619 -21.4608 -21.4608 -21.4503 -21.4503
-3.2700 -3.2700 4.0996 4.0996 4.8443 4.8443 4.8663 4.8684
8.2552 8.2570 8.2570 8.2648 10.2960 10.2960 11.3605 11.3605
k = 0.2128 0.1228 0.0869 ( 2030 PWs) bands (ev):
-42.9924 -42.9924 -21.9626 -21.9626 -21.4620 -21.4620 -21.4506 -21.4506
-3.2424 -3.2424 4.0494 4.0494 4.8536 4.8536 4.8757 4.8778
8.2545 8.2561 8.2561 8.2643 10.2396 10.2396 11.3993 11.3993
k = 0.2234 0.1290 0.0912 ( 2030 PWs) bands (ev):
-42.9923 -42.9923 -21.9633 -21.9633 -21.4632 -21.4632 -21.4508 -21.4508
-3.2141 -3.2141 3.9995 3.9995 4.8629 4.8629 4.8851 4.8872
8.2552 8.2566 8.2566 8.2653 10.1719 10.1719 11.4464 11.4464
k = 0.2340 0.1351 0.0955 ( 2042 PWs) bands (ev):
-42.9922 -42.9922 -21.9640 -21.9640 -21.4645 -21.4645 -21.4511 -21.4511
-3.1852 -3.1852 3.9500 3.9500 4.8721 4.8721 4.8943 4.8965
8.2575 8.2587 8.2587 8.2678 10.0961 10.0961 11.4968 11.4968
k = 0.2447 0.1413 0.0999 ( 2033 PWs) bands (ev):
-42.9921 -42.9921 -21.9647 -21.9647 -21.4657 -21.4657 -21.4513 -21.4513
-3.1558 -3.1558 3.9012 3.9012 4.8812 4.8812 4.9035 4.9057
8.2615 8.2625 8.2625 8.2721 10.0150 10.0150 11.4502 11.4502
k = 0.2553 0.1474 0.1042 ( 2033 PWs) bands (ev):
-42.9920 -42.9920 -21.9654 -21.9654 -21.4670 -21.4670 -21.4516 -21.4516
-3.1262 -3.1262 3.8531 3.8531 4.8900 4.8900 4.9124 4.9146
8.2672 8.2679 8.2679 8.2779 9.9304 9.9304 11.3959 11.3959
k = 0.2660 0.1536 0.1086 ( 2027 PWs) bands (ev):
-42.9919 -42.9919 -21.9661 -21.9661 -21.4681 -21.4681 -21.4518 -21.4518
-3.0963 -3.0963 3.8061 3.8061 4.8986 4.8986 4.9211 4.9233
8.2748 8.2751 8.2751 8.2856 9.8441 9.8441 11.3399 11.3399
k = 0.2766 0.1597 0.1129 ( 2027 PWs) bands (ev):
-42.9918 -42.9918 -21.9669 -21.9669 -21.4693 -21.4693 -21.4521 -21.4521
-3.0663 -3.0663 3.7601 3.7601 4.9069 4.9069 4.9294 4.9317
8.2840 8.2841 8.2841 8.2950 9.7570 9.7570 11.2824 11.2824
k = 0.2872 0.1658 0.1173 ( 2027 PWs) bands (ev):
-42.9917 -42.9917 -21.9676 -21.9676 -21.4705 -21.4705 -21.4523 -21.4523
-3.0364 -3.0364 3.7154 3.7154 4.9149 4.9149 4.9375 4.9397
8.2949 8.2949 8.2952 8.3062 9.6703 9.6703 11.2237 11.2237
k = 0.2979 0.1720 0.1216 ( 2024 PWs) bands (ev):
-42.9916 -42.9916 -21.9683 -21.9683 -21.4717 -21.4717 -21.4526 -21.4526
-3.0067 -3.0067 3.6721 3.6721 4.9226 4.9226 4.9452 4.9474
8.3074 8.3074 8.3082 8.3192 9.5846 9.5846 11.1640 11.1640
k = 0.3085 0.1781 0.1259 ( 2024 PWs) bands (ev):
-42.9915 -42.9915 -21.9689 -21.9689 -21.4728 -21.4728 -21.4528 -21.4528
-2.9774 -2.9774 3.6302 3.6302 4.9298 4.9298 4.9525 4.9547
8.3217 8.3217 8.3229 8.3339 9.5006 9.5006 11.1036 11.1036
k = 0.3191 0.1843 0.1303 ( 2030 PWs) bands (ev):
-42.9914 -42.9914 -21.9696 -21.9696 -21.4740 -21.4740 -21.4530 -21.4530
-2.9485 -2.9485 3.5899 3.5899 4.9367 4.9367 4.9594 4.9615
8.3377 8.3377 8.3393 8.3502 9.4187 9.4187 11.0428 11.0428
k = 0.3298 0.1904 0.1346 ( 2030 PWs) bands (ev):
-42.9913 -42.9913 -21.9703 -21.9703 -21.4751 -21.4751 -21.4533 -21.4533
-2.9203 -2.9203 3.5514 3.5514 4.9431 4.9431 4.9659 4.9680
8.3552 8.3552 8.3573 8.3682 9.3395 9.3395 10.9818 10.9818
k = 0.3404 0.1965 0.1390 ( 2030 PWs) bands (ev):
-42.9912 -42.9912 -21.9709 -21.9709 -21.4761 -21.4761 -21.4535 -21.4535
-2.8928 -2.8928 3.5147 3.5147 4.9491 4.9491 4.9720 4.9740
8.3742 8.3742 8.3769 8.3876 9.2634 9.2634 10.9212 10.9212
k = 0.3511 0.2027 0.1433 ( 2030 PWs) bands (ev):
-42.9911 -42.9911 -21.9715 -21.9715 -21.4771 -21.4771 -21.4537 -21.4537
-2.8662 -2.8662 3.4798 3.4798 4.9547 4.9547 4.9776 4.9795
8.3945 8.3945 8.3977 8.4083 9.1907 9.1907 10.8611 10.8611
k = 0.3617 0.2088 0.1477 ( 2030 PWs) bands (ev):
-42.9910 -42.9910 -21.9721 -21.9721 -21.4781 -21.4781 -21.4539 -21.4539
-2.8407 -2.8407 3.4470 3.4470 4.9598 4.9598 4.9828 4.9846
8.4159 8.4159 8.4197 8.4300 9.1217 9.1217 10.8019 10.8019
k = 0.3723 0.2150 0.1520 ( 2036 PWs) bands (ev):
-42.9909 -42.9909 -21.9727 -21.9727 -21.4790 -21.4790 -21.4541 -21.4541
-2.8165 -2.8165 3.4162 3.4162 4.9645 4.9645 4.9876 4.9893
8.4381 8.4381 8.4425 8.4525 9.0567 9.0567 10.7441 10.7441
k = 0.3830 0.2211 0.1564 ( 2033 PWs) bands (ev):
-42.9909 -42.9909 -21.9732 -21.9732 -21.4798 -21.4798 -21.4542 -21.4542
-2.7935 -2.7935 3.3876 3.3876 4.9688 4.9688 4.9919 4.9935
8.4608 8.4608 8.4660 8.4756 8.9959 8.9959 10.6881 10.6881
k = 0.3936 0.2273 0.1607 ( 2039 PWs) bands (ev):
-42.9908 -42.9908 -21.9737 -21.9737 -21.4806 -21.4806 -21.4544 -21.4544
-2.7721 -2.7721 3.3612 3.3612 4.9726 4.9726 4.9958 4.9973
8.4838 8.4838 8.4897 8.4989 8.9397 8.9397 10.6343 10.6343
k = 0.4043 0.2334 0.1650 ( 2039 PWs) bands (ev):
-42.9907 -42.9907 -21.9741 -21.9741 -21.4813 -21.4813 -21.4546 -21.4546
-2.7522 -2.7522 3.3372 3.3372 4.9760 4.9760 4.9993 5.0006
8.5067 8.5067 8.5134 8.5220 8.8883 8.8883 10.5833 10.5833
k = 0.4149 0.2395 0.1694 ( 2045 PWs) bands (ev):
-42.9907 -42.9907 -21.9746 -21.9746 -21.4820 -21.4820 -21.4547 -21.4547
-2.7341 -2.7341 3.3154 3.3154 4.9790 4.9790 5.0023 5.0036
8.5289 8.5289 8.5365 8.5446 8.8418 8.8418 10.5354 10.5354
k = 0.4255 0.2457 0.1737 ( 2045 PWs) bands (ev):
-42.9906 -42.9906 -21.9749 -21.9749 -21.4826 -21.4826 -21.4548 -21.4548
-2.7178 -2.7178 3.2961 3.2961 4.9817 4.9817 5.0050 5.0061
8.5502 8.5502 8.5587 8.5661 8.8004 8.8004 10.4913 10.4913
k = 0.4362 0.2518 0.1781 ( 2042 PWs) bands (ev):
-42.9906 -42.9906 -21.9752 -21.9752 -21.4830 -21.4830 -21.4550 -21.4550
-2.7034 -2.7034 3.2794 3.2794 4.9838 4.9838 5.0073 5.0082
8.5699 8.5699 8.5795 8.5861 8.7644 8.7644 10.4515 10.4515
k = 0.4468 0.2580 0.1824 ( 2042 PWs) bands (ev):
-42.9905 -42.9905 -21.9755 -21.9755 -21.4835 -21.4835 -21.4551 -21.4551
-2.6911 -2.6911 3.2650 3.2650 4.9857 4.9857 5.0092 5.0100
8.5876 8.5876 8.5984 8.6040 8.7338 8.7338 10.4166 10.4166
k = 0.4574 0.2641 0.1868 ( 2042 PWs) bands (ev):
-42.9905 -42.9905 -21.9757 -21.9757 -21.4838 -21.4838 -21.4551 -21.4551
-2.6810 -2.6810 3.2532 3.2532 4.9872 4.9872 5.0108 5.0115
8.6026 8.6026 8.6148 8.6194 8.7090 8.7090 10.3872 10.3872
k = 0.4681 0.2702 0.1911 ( 2048 PWs) bands (ev):
-42.9905 -42.9905 -21.9759 -21.9759 -21.4841 -21.4841 -21.4552 -21.4552
-2.6730 -2.6730 3.2440 3.2440 4.9884 4.9884 5.0120 5.0125
8.6143 8.6143 8.6282 8.6318 8.6900 8.6900 10.3636 10.3636
k = 0.4787 0.2764 0.1954 ( 2039 PWs) bands (ev):
-42.9905 -42.9905 -21.9760 -21.9760 -21.4843 -21.4843 -21.4552 -21.4552
-2.6672 -2.6672 3.2375 3.2375 4.9892 4.9892 5.0130 5.0133
8.6224 8.6224 8.6384 8.6409 8.6771 8.6771 10.3465 10.3465
k = 0.4894 0.2825 0.1998 ( 2036 PWs) bands (ev):
-42.9904 -42.9904 -21.9760 -21.9760 -21.4844 -21.4844 -21.4553 -21.4553
-2.6637 -2.6637 3.2335 3.2335 4.9897 4.9897 5.0135 5.0137
8.6267 8.6267 8.6449 8.6462 8.6701 8.6701 10.3360 10.3360
k = 0.5000 0.2887 0.2041 ( 2036 PWs) bands (ev):
-42.9904 -42.9904 -21.9761 -21.9761 -21.4844 -21.4844 -21.4553 -21.4553
-2.6626 -2.6626 3.2322 3.2322 4.9899 4.9899 5.0138 5.0138
8.6279 8.6279 8.6475 8.6475 8.6680 8.6680 10.3325 10.3325
k = 0.5000 0.2887 0.2041 ( 2036 PWs) bands (ev):
-42.9904 -42.9904 -21.9761 -21.9761 -21.4844 -21.4844 -21.4553 -21.4553
-2.6626 -2.6626 3.2322 3.2322 4.9899 4.9899 5.0138 5.0138
8.6279 8.6279 8.6475 8.6475 8.6680 8.6680 10.3325 10.3325
k = 0.5037 0.2781 0.2101 ( 2036 PWs) bands (ev):
-42.9904 -42.9904 -21.9763 -21.9759 -21.4846 -21.4842 -21.4553 -21.4553
-2.6624 -2.6619 3.2330 3.2334 4.9891 4.9893 5.0132 5.0132
8.6195 8.6316 8.6436 8.6458 8.6643 8.6745 10.3318 10.3326
k = 0.5074 0.2674 0.2161 ( 2036 PWs) bands (ev):
-42.9904 -42.9904 -21.9765 -21.9757 -21.4849 -21.4839 -21.4554 -21.4554
-2.6613 -2.6603 3.2357 3.2366 4.9863 4.9867 5.0119 5.0120
8.6060 8.6285 8.6336 8.6425 8.6658 8.6800 10.3302 10.3321
k = 0.5110 0.2568 0.2221 ( 2037 PWs) bands (ev):
-42.9904 -42.9904 -21.9768 -21.9755 -21.4851 -21.4837 -21.4555 -21.4555
-2.6594 -2.6578 3.2405 3.2417 4.9801 4.9808 5.0113 5.0115
8.5876 8.6098 8.6305 8.6384 8.6687 8.6840 10.3273 10.3309
k = 0.5147 0.2462 0.2281 ( 2034 PWs) bands (ev):
-42.9904 -42.9904 -21.9770 -21.9754 -21.4853 -21.4835 -21.4557 -21.4557
-2.6565 -2.6545 3.2472 3.2489 4.9698 4.9709 5.0123 5.0127
8.5643 8.5850 8.6265 8.6334 8.6716 8.6868 10.3230 10.3283
k = 0.5184 0.2356 0.2341 ( 2036 PWs) bands (ev):
-42.9904 -42.9904 -21.9773 -21.9752 -21.4856 -21.4832 -21.4559 -21.4559
-2.6529 -2.6503 3.2558 3.2579 4.9555 4.9569 5.0149 5.0154
8.5361 8.5552 8.6210 8.6274 8.6742 8.6886 10.3171 10.3241
k = 0.5221 0.2250 0.2401 ( 2032 PWs) bands (ev):
-42.9904 -42.9904 -21.9776 -21.9751 -21.4858 -21.4830 -21.4562 -21.4562
-2.6483 -2.6453 3.2664 3.2689 4.9377 4.9393 5.0188 5.0194
8.5032 8.5208 8.6143 8.6205 8.6764 8.6898 10.3099 10.3183
k = 0.5257 0.2144 0.2461 ( 2036 PWs) bands (ev):
-42.9904 -42.9904 -21.9780 -21.9751 -21.4860 -21.4827 -21.4566 -21.4565
-2.6430 -2.6395 3.2788 3.2817 4.9166 4.9185 5.0237 5.0244
8.4658 8.4819 8.6066 8.6128 8.6784 8.6907 10.3013 10.3109
k = 0.5294 0.2038 0.2522 ( 2034 PWs) bands (ev):
-42.9903 -42.9903 -21.9783 -21.9750 -21.4862 -21.4825 -21.4569 -21.4568
-2.6369 -2.6330 3.2931 3.2963 4.8927 4.8949 5.0296 5.0303
8.4241 8.4390 8.5979 8.6042 8.6803 8.6914 10.2914 10.3021
k = 0.5331 0.1932 0.2582 ( 2034 PWs) bands (ev):
-42.9903 -42.9903 -21.9786 -21.9749 -21.4864 -21.4822 -21.4574 -21.4572
-2.6301 -2.6257 3.3092 3.3128 4.8661 4.8686 5.0362 5.0370
8.3786 8.3923 8.5885 8.5951 8.6821 8.6920 10.2802 10.2919
k = 0.5368 0.1825 0.2642 ( 2032 PWs) bands (ev):
-42.9903 -42.9903 -21.9789 -21.9749 -21.4866 -21.4820 -21.4579 -21.4576
-2.6226 -2.6177 3.3271 3.3309 4.8372 4.8400 5.0436 5.0445
8.3296 8.3422 8.5786 8.5854 8.6840 8.6927 10.2677 10.2803
k = 0.5404 0.1719 0.2702 ( 2034 PWs) bands (ev):
-42.9902 -42.9902 -21.9793 -21.9749 -21.4869 -21.4817 -21.4584 -21.4581
-2.6144 -2.6091 3.3466 3.3507 4.8061 4.8093 5.0516 5.0525
8.2776 8.2892 8.5683 8.5754 8.6858 8.6935 10.2540 10.2674
k = 0.5441 0.1613 0.2762 ( 2031 PWs) bands (ev):
-42.9902 -42.9902 -21.9796 -21.9749 -21.4871 -21.4815 -21.4590 -21.4586
-2.6056 -2.5998 3.3676 3.3721 4.7733 4.7768 5.0603 5.0613
8.2229 8.2337 8.5578 8.5651 8.6878 8.6944 10.2389 10.2531
k = 0.5478 0.1507 0.2822 ( 2035 PWs) bands (ev):
-42.9902 -42.9902 -21.9800 -21.9750 -21.4873 -21.4812 -21.4596 -21.4591
-2.5962 -2.5901 3.3902 3.3948 4.7389 4.7429 5.0695 5.0706
8.1661 8.1761 8.5472 8.5548 8.6899 8.6955 10.2225 10.2375
k = 0.5515 0.1401 0.2882 ( 2033 PWs) bands (ev):
-42.9901 -42.9901 -21.9804 -21.9750 -21.4875 -21.4810 -21.4602 -21.4596
-2.5864 -2.5798 3.4141 3.4189 4.7034 4.7079 5.0792 5.0803
8.1076 8.1169 8.5367 8.5447 8.6920 8.6966 10.2049 10.2206
k = 0.5551 0.1295 0.2942 ( 2033 PWs) bands (ev):
-42.9901 -42.9901 -21.9807 -21.9751 -21.4877 -21.4807 -21.4609 -21.4601
-2.5761 -2.5691 3.4391 3.4441 4.6671 4.6721 5.0892 5.0904
8.0478 8.0565 8.5265 8.5348 8.6942 8.6978 10.1862 10.2025
k = 0.5588 0.1189 0.3002 ( 2030 PWs) bands (ev):
-42.9901 -42.9901 -21.9811 -21.9752 -21.4879 -21.4805 -21.4615 -21.4606
-2.5654 -2.5581 3.4652 3.4701 4.6303 4.6359 5.0997 5.1009
7.9872 7.9953 8.5168 8.5254 8.6965 8.6991 10.1663 10.1833
k = 0.5625 0.1083 0.3062 ( 2042 PWs) bands (ev):
-42.9900 -42.9900 -21.9815 -21.9753 -21.4881 -21.4803 -21.4623 -21.4612
-2.5545 -2.5468 3.4919 3.4969 4.5934 4.5996 5.1103 5.1116
7.9261 7.9337 8.5077 8.5165 8.6986 8.7004 10.1453 10.1629
k = 0.5662 0.0976 0.3122 ( 2034 PWs) bands (ev):
-42.9900 -42.9900 -21.9818 -21.9754 -21.4883 -21.4800 -21.4630 -21.4617
-2.5432 -2.5353 3.5192 3.5240 4.5569 4.5640 5.1213 5.1226
7.8649 7.8722 8.4993 8.5084 8.7007 8.7015 10.1234 10.1416
k = 0.5699 0.0870 0.3182 ( 2032 PWs) bands (ev):
-42.9899 -42.9899 -21.9822 -21.9755 -21.4885 -21.4797 -21.4637 -21.4622
-2.5318 -2.5236 3.5465 3.5511 4.5213 4.5292 5.1323 5.1337
7.8041 7.8111 8.4919 8.5012 8.7025 8.7026 10.1007 10.1195
k = 0.5735 0.0764 0.3242 ( 2036 PWs) bands (ev):
-42.9899 -42.9899 -21.9825 -21.9757 -21.4887 -21.4795 -21.4644 -21.4628
-2.5204 -2.5118 3.5734 3.5776 4.4872 4.4960 5.1433 5.1448
7.7440 7.7507 8.4854 8.4950 8.7032 8.7042 10.0773 10.0967
k = 0.5772 0.0658 0.3302 ( 2036 PWs) bands (ev):
-42.9899 -42.9899 -21.9829 -21.9758 -21.4889 -21.4793 -21.4651 -21.4633
-2.5089 -2.5001 3.5993 3.6031 4.4552 4.4651 5.1544 5.1558
7.6850 7.6914 8.4802 8.4900 8.7035 8.7053 10.0535 10.0734
k = 0.5809 0.0552 0.3362 ( 2040 PWs) bands (ev):
-42.9898 -42.9898 -21.9832 -21.9760 -21.4891 -21.4791 -21.4659 -21.4638
-2.4975 -2.4885 3.6237 3.6268 4.4261 4.4373 5.1653 5.1668
7.6274 7.6336 8.4762 8.4862 8.7032 8.7059 10.0294 10.0498
k = 0.5846 0.0446 0.3422 ( 2040 PWs) bands (ev):
-42.9898 -42.9898 -21.9835 -21.9762 -21.4893 -21.4790 -21.4665 -21.4642
-2.4862 -2.4771 3.6456 3.6479 4.4008 4.4133 5.1760 5.1776
7.5715 7.5776 8.4736 8.4839 8.7023 8.7059 10.0053 10.0262
k = 0.5882 0.0340 0.3482 ( 2042 PWs) bands (ev):
-42.9897 -42.9897 -21.9838 -21.9764 -21.4895 -21.4788 -21.4672 -21.4647
-2.4753 -2.4659 3.6641 3.6656 4.3803 4.3943 5.1865 5.1881
7.5176 7.5236 8.4726 8.4830 8.7006 8.7050 9.9814 10.0028
k = 0.5919 0.0233 0.3542 ( 2044 PWs) bands (ev):
-42.9897 -42.9897 -21.9841 -21.9766 -21.4897 -21.4787 -21.4678 -21.4651
-2.4646 -2.4551 3.6785 3.6789 4.3655 4.3809 5.1966 5.1982
7.4661 7.4720 8.4731 8.4837 8.6979 8.7032 9.9580 9.9799
k = 0.5956 0.0127 0.3602 ( 2046 PWs) bands (ev):
-42.9897 -42.9897 -21.9843 -21.9767 -21.4899 -21.4786 -21.4684 -21.4655
-2.4544 -2.4448 3.6871 3.6876 4.3572 4.3742 5.2064 5.2080
7.4172 7.4231 8.4753 8.4860 8.6942 8.7003 9.9354 9.9577
k = 0.5993 0.0021 0.3662 ( 2051 PWs) bands (ev):
-42.9896 -42.9896 -21.9846 -21.9769 -21.4901 -21.4786 -21.4689 -21.4658
-2.4448 -2.4350 3.6898 3.6912 4.3560 4.3744 5.2157 5.2173
7.3711 7.3770 8.4792 8.4901 8.6894 8.6962 9.9140 9.9367
k = 0.6029-0.0085 0.3722 ( 2049 PWs) bands (ev):
-42.9896 -42.9896 -21.9848 -21.9771 -21.4902 -21.4786 -21.4693 -21.4662
-2.4357 -2.4259 3.6868 3.6890 4.3621 4.3816 5.2244 5.2260
7.3282 7.3341 8.4850 8.4959 8.6832 8.6908 9.8940 9.9170
k = 0.6066-0.0191 0.3782 ( 2049 PWs) bands (ev):
-42.9896 -42.9896 -21.9850 -21.9773 -21.4903 -21.4787 -21.4696 -21.4664
-2.4273 -2.4175 3.6786 3.6813 4.3752 4.3956 5.2325 5.2341
7.2887 7.2946 8.4925 8.5036 8.6758 8.6840 9.8757 9.8990
k = 0.6103-0.0297 0.3842 ( 2053 PWs) bands (ev):
-42.9895 -42.9895 -21.9851 -21.9775 -21.4905 -21.4788 -21.4699 -21.4667
-2.4197 -2.4099 3.6658 3.6688 4.3944 4.4155 5.2399 5.2415
7.2526 7.2585 8.5020 8.5131 8.6670 8.6758 9.8594 9.8828
k = 0.6140-0.0403 0.3902 ( 2052 PWs) bands (ev):
-42.9895 -42.9895 -21.9853 -21.9776 -21.4906 -21.4790 -21.4700 -21.4669
-2.4130 -2.4032 3.6491 3.6524 4.4189 4.4405 5.2466 5.2482
7.2203 7.2262 8.5132 8.5244 8.6570 8.6663 9.8453 9.8689
k = 0.6176-0.0509 0.3962 ( 2052 PWs) bands (ev):
-42.9895 -42.9895 -21.9854 -21.9778 -21.4906 -21.4792 -21.4701 -21.4670
-2.4072 -2.3975 3.6296 3.6329 4.4477 4.4695 5.2525 5.2541
7.1918 7.1977 8.5263 8.5375 8.6459 8.6555 9.8336 9.8573
k = 0.6213-0.0616 0.4022 ( 2053 PWs) bands (ev):
-42.9895 -42.9895 -21.9854 -21.9779 -21.4907 -21.4795 -21.4701 -21.4671
-2.4025 -2.3928 3.6081 3.6113 4.4797 4.5016 5.2577 5.2592
7.1672 7.1732 8.5412 8.5524 8.6338 8.6437 9.8245 9.8481
k = 0.6250-0.0722 0.4082 ( 2045 PWs) bands (ev):
-42.9895 -42.9895 -21.9854 -21.9780 -21.4907 -21.4797 -21.4700 -21.4672
-2.3988 -2.3893 3.5854 3.5884 4.5141 4.5360 5.2620 5.2634
7.1467 7.1526 8.5578 8.5687 8.6214 8.6313 9.8181 9.8417
k = 0.6250-0.0722 0.4082 ( 2045 PWs) bands (ev):
-42.9895 -42.9895 -21.9854 -21.9780 -21.4907 -21.4797 -21.4700 -21.4672
-2.3988 -2.3893 3.5854 3.5884 4.5141 4.5360 5.2620 5.2634
7.1467 7.1526 8.5578 8.5687 8.6214 8.6313 9.8181 9.8417
k = 0.6188-0.0686 0.4185 ( 2049 PWs) bands (ev):
-42.9895 -42.9895 -21.9854 -21.9780 -21.4907 -21.4798 -21.4700 -21.4672
-2.3987 -2.3892 3.5865 3.5895 4.5133 4.5351 5.2609 5.2635
7.1459 7.1518 8.5399 8.5557 8.6344 8.6492 9.8107 9.8341
k = 0.6125-0.0650 0.4287 ( 2049 PWs) bands (ev):
-42.9895 -42.9895 -21.9855 -21.9780 -21.4907 -21.4797 -21.4701 -21.4673
-2.3983 -2.3888 3.5898 3.5929 4.5109 4.5326 5.2584 5.2629
7.1436 7.1494 8.5093 8.5271 8.6634 8.6799 9.7927 9.8156
k = 0.6062-0.0613 0.4389 ( 2051 PWs) bands (ev):
-42.9895 -42.9895 -21.9855 -21.9780 -21.4907 -21.4797 -21.4702 -21.4674
-2.3977 -2.3881 3.5952 3.5985 4.5069 4.5284 5.2549 5.2614
7.1398 7.1455 8.4768 8.4954 8.6958 8.7124 9.7698 9.7921
k = 0.6000-0.0577 0.4491 ( 2061 PWs) bands (ev):
-42.9895 -42.9895 -21.9856 -21.9781 -21.4907 -21.4796 -21.4703 -21.4675
-2.3969 -2.3872 3.6027 3.6063 4.5012 4.5224 5.2506 5.2590
7.1345 7.1401 8.4447 8.4636 8.7284 8.7449 9.7452 9.7669
k = 0.5938-0.0541 0.4593 ( 2061 PWs) bands (ev):
-42.9895 -42.9895 -21.9856 -21.9781 -21.4907 -21.4795 -21.4705 -21.4676
-2.3958 -2.3860 3.6124 3.6162 4.4939 4.5147 5.2455 5.2559
7.1278 7.1333 8.4136 8.4329 8.7605 8.7766 9.7203 9.7415
k = 0.5875-0.0505 0.4695 ( 2059 PWs) bands (ev):
-42.9895 -42.9895 -21.9857 -21.9780 -21.4907 -21.4794 -21.4706 -21.4677
-2.3945 -2.3847 3.6240 3.6282 4.4849 4.5052 5.2398 5.2520
7.1200 7.1253 8.3841 8.4037 8.7915 8.8072 9.6958 9.7164
k = 0.5813-0.0469 0.4797 ( 2055 PWs) bands (ev):
-42.9895 -42.9894 -21.9857 -21.9780 -21.4906 -21.4792 -21.4708 -21.4678
-2.3930 -2.3831 3.6376 3.6422 4.4741 4.4940 5.2336 5.2475
7.1111 7.1163 8.3565 8.3763 8.8211 8.8363 9.6721 9.6921
k = 0.5750-0.0433 0.4899 ( 2049 PWs) bands (ev):
-42.9894 -42.9894 -21.9858 -21.9780 -21.4905 -21.4790 -21.4710 -21.4680
-2.3914 -2.3813 3.6530 3.6581 4.4615 4.4809 5.2271 5.2425
7.1014 7.1064 8.3311 8.3511 8.8491 8.8637 9.6495 9.6688
k = 0.5687-0.0397 0.5001 ( 2053 PWs) bands (ev):
-42.9894 -42.9894 -21.9859 -21.9780 -21.4905 -21.4789 -21.4713 -21.4682
-2.3897 -2.3795 3.6701 3.6758 4.4472 4.4661 5.2204 5.2373
7.0909 7.0958 8.3079 8.3282 8.8753 8.8892 9.6281 9.6467
k = 0.5625-0.0361 0.5103 ( 2049 PWs) bands (ev):
-42.9894 -42.9894 -21.9860 -21.9779 -21.4905 -21.4786 -21.4715 -21.4684
-2.3878 -2.3775 3.6886 3.6950 4.4311 4.4496 5.2138 5.2319
7.0801 7.0849 8.2872 8.3076 8.8997 8.9128 9.6081 9.6258
k = 0.5563-0.0325 0.5205 ( 2051 PWs) bands (ev):
-42.9894 -42.9894 -21.9860 -21.9779 -21.4904 -21.4784 -21.4718 -21.4686
-2.3859 -2.3755 3.7085 3.7157 4.4134 4.4316 5.2074 5.2266
7.0691 7.0738 8.2689 8.2896 8.9220 8.9342 9.5896 9.6064
k = 0.5500-0.0289 0.5307 ( 2042 PWs) bands (ev):
-42.9894 -42.9894 -21.9861 -21.9779 -21.4904 -21.4781 -21.4721 -21.4688
-2.3840 -2.3734 3.7293 3.7375 4.3942 4.4124 5.2013 5.2215
7.0582 7.0628 8.2532 8.2740 8.9422 8.9533 9.5729 9.5885
k = 0.5437-0.0253 0.5409 ( 2044 PWs) bands (ev):
-42.9894 -42.9894 -21.9862 -21.9779 -21.4903 -21.4779 -21.4724 -21.4690
-2.3821 -2.3715 3.7508 3.7600 4.3739 4.3921 5.1957 5.2168
7.0476 7.0523 8.2398 8.2607 8.9601 8.9701 9.5579 9.5724
k = 0.5375-0.0217 0.5511 ( 2037 PWs) bands (ev):
-42.9894 -42.9894 -21.9862 -21.9779 -21.4903 -21.4776 -21.4727 -21.4691
-2.3803 -2.3695 3.7725 3.7829 4.3527 4.3713 5.1908 5.2125
7.0377 7.0424 8.2288 8.2498 8.9756 8.9844 9.5449 9.5582
k = 0.5312-0.0180 0.5613 ( 2033 PWs) bands (ev):
-42.9894 -42.9894 -21.9863 -21.9778 -21.4903 -21.4773 -21.4730 -21.4693
-2.3786 -2.3677 3.7937 3.8055 4.3313 4.3507 5.1865 5.2087
7.0288 7.0334 8.2199 8.2410 8.9887 8.9961 9.5340 9.5459
k = 0.5250-0.0144 0.5715 ( 2033 PWs) bands (ev):
-42.9894 -42.9894 -21.9863 -21.9778 -21.4902 -21.4770 -21.4733 -21.4694
-2.3771 -2.3662 3.8137 3.8271 4.3105 4.3310 5.1830 5.2056
7.0209 7.0256 8.2131 8.2343 8.9993 9.0052 9.5253 9.5358
k = 0.5188-0.0108 0.5818 ( 2034 PWs) bands (ev):
-42.9894 -42.9894 -21.9864 -21.9778 -21.4903 -21.4768 -21.4736 -21.4695
-2.3759 -2.3649 3.8314 3.8464 4.2916 4.3134 5.1803 5.2032
7.0145 7.0192 8.2081 8.2293 9.0075 9.0119 9.5187 9.5280
k = 0.5125-0.0072 0.5920 ( 2044 PWs) bands (ev):
-42.9894 -42.9894 -21.9865 -21.9779 -21.4903 -21.4765 -21.4739 -21.4697
-2.3749 -2.3639 3.8456 3.8621 4.2760 4.2991 5.1784 5.2015
7.0096 7.0144 8.2047 8.2260 9.0132 9.0161 9.5142 9.5224
k = 0.5062-0.0036 0.6022 ( 2048 PWs) bands (ev):
-42.9894 -42.9894 -21.9865 -21.9779 -21.4903 -21.4764 -21.4741 -21.4697
-2.3743 -2.3632 3.8550 3.8726 4.2655 4.2896 5.1772 5.2005
7.0066 7.0114 8.2029 8.2242 9.0168 9.0182 9.5116 9.5192
k = 0.5000-0.0000 0.6124 ( 2048 PWs) bands (ev):
-42.9894 -42.9894 -21.9865 -21.9779 -21.4903 -21.4763 -21.4742 -21.4698
-2.3741 -2.3630 3.8584 3.8763 4.2617 4.2862 5.1769 5.2001
7.0056 7.0104 8.2023 8.2236 9.0182 9.0185 9.5108 9.5182
k = 0.5000-0.0000 0.6124 ( 2048 PWs) bands (ev):
-42.9894 -42.9894 -21.9865 -21.9779 -21.4903 -21.4763 -21.4742 -21.4698
-2.3741 -2.3630 3.8584 3.8763 4.2617 4.2862 5.1769 5.2001
7.0056 7.0104 8.2023 8.2236 9.0182 9.0185 9.5108 9.5182
k = 0.5000 0.0074 0.6019 ( 2048 PWs) bands (ev):
-42.9894 -42.9894 -21.9865 -21.9779 -21.4903 -21.4763 -21.4741 -21.4697
-2.3746 -2.3635 3.8587 3.8766 4.2605 4.2850 5.1771 5.2004
7.0081 7.0129 8.2028 8.2240 9.0157 9.0176 9.5133 9.5212
k = 0.5000 0.0148 0.5914 ( 2040 PWs) bands (ev):
-42.9894 -42.9894 -21.9864 -21.9778 -21.4902 -21.4763 -21.4740 -21.4696
-2.3761 -2.3650 3.8596 3.8774 4.2571 4.2816 5.1779 5.2010
7.0156 7.0203 8.2041 8.2253 9.0101 9.0137 9.5209 9.5300
k = 0.5000 0.0222 0.5810 ( 2028 PWs) bands (ev):
-42.9894 -42.9894 -21.9863 -21.9777 -21.4902 -21.4763 -21.4739 -21.4694
-2.3785 -2.3675 3.8608 3.8784 4.2519 4.2763 5.1791 5.2021
7.0281 7.0327 8.2063 8.2274 9.0018 9.0069 9.5333 9.5440
k = 0.5000 0.0296 0.5705 ( 2036 PWs) bands (ev):
-42.9894 -42.9894 -21.9863 -21.9777 -21.4902 -21.4764 -21.4737 -21.4693
-2.3820 -2.3710 3.8619 3.8792 4.2455 4.2697 5.1805 5.2032
7.0454 7.0499 8.2093 8.2304 8.9912 8.9976 9.5503 9.5625
k = 0.5000 0.0370 0.5600 ( 2042 PWs) bands (ev):
-42.9894 -42.9894 -21.9862 -21.9777 -21.4902 -21.4765 -21.4734 -21.4691
-2.3865 -2.3755 3.8624 3.8791 4.2388 4.2626 5.1819 5.2042
7.0674 7.0718 8.2133 8.2341 8.9789 8.9863 9.5711 9.5848
k = 0.5000 0.0444 0.5496 ( 2042 PWs) bands (ev):
-42.9894 -42.9894 -21.9861 -21.9776 -21.4902 -21.4767 -21.4731 -21.4688
-2.3918 -2.3809 3.8616 3.8774 4.2331 4.2562 5.1832 5.2051
7.0940 7.0983 8.2181 8.2388 8.9654 8.9735 9.5954 9.6104
k = 0.5000 0.0518 0.5391 ( 2040 PWs) bands (ev):
-42.9895 -42.9895 -21.9859 -21.9775 -21.4901 -21.4768 -21.4727 -21.4685
-2.3980 -2.3872 3.8587 3.8733 4.2294 4.2514 5.1840 5.2055
7.1251 7.1291 8.2239 8.2444 8.9511 8.9597 9.6225 9.6386
k = 0.5000 0.0592 0.5286 ( 2048 PWs) bands (ev):
-42.9895 -42.9895 -21.9858 -21.9774 -21.4901 -21.4770 -21.4723 -21.4682
-2.4051 -2.3943 3.8529 3.8659 4.2289 4.2495 5.1843 5.2052
7.1603 7.1642 8.2306 8.2508 8.9363 8.9453 9.6519 9.6689
k = 0.5000 0.0666 0.5182 ( 2044 PWs) bands (ev):
-42.9895 -42.9895 -21.9856 -21.9772 -21.4900 -21.4771 -21.4717 -21.4678
-2.4128 -2.4022 3.8436 3.8546 4.2325 4.2514 5.1838 5.2041
7.1996 7.2033 8.2383 8.2582 8.9213 8.9305 9.6831 9.7008
k = 0.5000 0.0740 0.5077 ( 2044 PWs) bands (ev):
-42.9895 -42.9895 -21.9853 -21.9771 -21.4899 -21.4773 -21.4712 -21.4674
-2.4213 -2.4108 3.8304 3.8393 4.2407 4.2577 5.1825 5.2021
7.2425 7.2461 8.2469 8.2666 8.9063 8.9156 9.7157 9.7341
k = 0.5000 0.0814 0.4972 ( 2044 PWs) bands (ev):
-42.9896 -42.9896 -21.9851 -21.9769 -21.4898 -21.4776 -21.4706 -21.4670
-2.4305 -2.4201 3.8132 3.8201 4.2535 4.2687 5.1802 5.1992
7.2888 7.2924 8.2565 8.2758 8.8914 8.9008 9.7494 9.7682
k = 0.5000 0.0888 0.4868 ( 2040 PWs) bands (ev):
-42.9896 -42.9896 -21.9848 -21.9768 -21.4897 -21.4778 -21.4699 -21.4665
-2.4402 -2.4300 3.7923 3.7976 4.2708 4.2843 5.1769 5.1952
7.3383 7.3418 8.2671 8.2860 8.8768 8.8863 9.7838 9.8030
k = 0.5000 0.0962 0.4763 ( 2042 PWs) bands (ev):
-42.9896 -42.9896 -21.9846 -21.9766 -21.4896 -21.4780 -21.4692 -21.4661
-2.4505 -2.4404 3.7683 3.7723 4.2921 4.3042 5.1727 5.1902
7.3906 7.3941 8.2786 8.2972 8.8626 8.8720 9.8186 9.8380
k = 0.5000 0.1036 0.4658 ( 2038 PWs) bands (ev):
-42.9897 -42.9897 -21.9843 -21.9764 -21.4894 -21.4782 -21.4685 -21.4656
-2.4612 -2.4513 3.7415 3.7450 4.3169 4.3279 5.1675 5.1843
7.4454 7.4489 8.2910 8.3092 8.8488 8.8582 9.8535 9.8731
k = 0.5000 0.1110 0.4554 ( 2040 PWs) bands (ev):
-42.9897 -42.9897 -21.9840 -21.9763 -21.4893 -21.4785 -21.4678 -21.4651
-2.4722 -2.4625 3.7128 3.7162 4.3446 4.3549 5.1615 5.1775
7.5023 7.5059 8.3043 8.3222 8.8355 8.8448 9.8882 9.9079
k = 0.5000 0.1184 0.4449 ( 2038 PWs) bands (ev):
-42.9898 -42.9898 -21.9836 -21.9761 -21.4891 -21.4787 -21.4670 -21.4646
-2.4835 -2.4741 3.6826 3.6864 4.3749 4.3846 5.1547 5.1699
7.5611 7.5648 8.3186 8.3360 8.8226 8.8319 9.9226 9.9423
k = 0.5000 0.1258 0.4344 ( 2036 PWs) bands (ev):
-42.9898 -42.9898 -21.9833 -21.9760 -21.4890 -21.4789 -21.4662 -21.4640
-2.4950 -2.4858 3.6518 3.6560 4.4073 4.4165 5.1471 5.1616
7.6213 7.6253 8.3337 8.3507 8.8102 8.8194 9.9564 9.9760
k = 0.5000 0.1332 0.4240 ( 2034 PWs) bands (ev):
-42.9898 -42.9898 -21.9830 -21.9758 -21.4888 -21.4792 -21.4655 -21.4635
-2.5067 -2.4977 3.6206 3.6251 4.4414 4.4503 5.1389 5.1527
7.6827 7.6870 8.3496 8.3662 8.7983 8.8075 9.9894 10.0089
k = 0.5000 0.1406 0.4135 ( 2034 PWs) bands (ev):
-42.9899 -42.9899 -21.9826 -21.9757 -21.4886 -21.4794 -21.4647 -21.4629
-2.5184 -2.5097 3.5894 3.5943 4.4769 4.4855 5.1303 5.1433
7.7449 7.7495 8.3662 8.3824 8.7869 8.7961 10.0215 10.0407
k = 0.5000 0.1480 0.4030 ( 2030 PWs) bands (ev):
-42.9899 -42.9899 -21.9822 -21.9755 -21.4884 -21.4797 -21.4639 -21.4623
-2.5300 -2.5217 3.5586 3.5637 4.5133 4.5217 5.1213 5.1336
7.8075 7.8127 8.3835 8.3993 8.7760 8.7852 10.0524 10.0714
k = 0.5000 0.1554 0.3925 ( 2030 PWs) bands (ev):
-42.9900 -42.9900 -21.9819 -21.9754 -21.4883 -21.4799 -21.4632 -21.4618
-2.5416 -2.5336 3.5285 3.5336 4.5505 4.5587 5.1120 5.1235
7.8703 7.8760 8.4013 8.4167 8.7655 8.7749 10.0820 10.1006
k = 0.5000 0.1628 0.3821 ( 2030 PWs) bands (ev):
-42.9900 -42.9900 -21.9815 -21.9753 -21.4881 -21.4802 -21.4624 -21.4612
-2.5530 -2.5453 3.4991 3.5043 4.5879 4.5959 5.1026 5.1134
7.9328 7.9391 8.4196 8.4346 8.7556 8.7650 10.1102 10.1284
k = 0.5000 0.1702 0.3716 ( 2028 PWs) bands (ev):
-42.9901 -42.9901 -21.9811 -21.9752 -21.4879 -21.4804 -21.4617 -21.4607
-2.5641 -2.5568 3.4707 3.4759 4.6254 4.6332 5.0931 5.1032
7.9948 8.0017 8.4383 8.4529 8.7461 8.7557 10.1369 10.1546
k = 0.5000 0.1776 0.3611 ( 2028 PWs) bands (ev):
-42.9901 -42.9901 -21.9808 -21.9751 -21.4877 -21.4807 -21.4610 -21.4601
-2.5749 -2.5679 3.4434 3.4485 4.6627 4.6702 5.0837 5.0931
8.0558 8.0635 8.4571 8.4714 8.7372 8.7470 10.1620 10.1790
k = 0.5000 0.1850 0.3507 ( 2026 PWs) bands (ev):
-42.9901 -42.9901 -21.9804 -21.9750 -21.4875 -21.4809 -21.4603 -21.4596
-2.5854 -2.5788 3.4175 3.4224 4.6993 4.7065 5.0745 5.0832
8.1156 8.1241 8.4760 8.4900 8.7287 8.7388 10.1853 10.2017
k = 0.5000 0.1925 0.3402 ( 2024 PWs) bands (ev):
-42.9902 -42.9902 -21.9800 -21.9749 -21.4873 -21.4812 -21.4596 -21.4591
-2.5954 -2.5891 3.3929 3.3976 4.7351 4.7420 5.0655 5.0735
8.1737 8.1831 8.4948 8.5085 8.7208 8.7312 10.2069 10.2226
k = 0.5000 0.1999 0.3297 ( 2028 PWs) bands (ev):
-42.9902 -42.9902 -21.9797 -21.9749 -21.4871 -21.4814 -21.4590 -21.4586
-2.6048 -2.5990 3.3698 3.3743 4.7697 4.7762 5.0569 5.0643
8.2297 8.2402 8.5132 8.5267 8.7133 8.7241 10.2267 10.2417
k = 0.5000 0.2073 0.3193 ( 2028 PWs) bands (ev):
-42.9902 -42.9902 -21.9793 -21.9749 -21.4869 -21.4817 -21.4584 -21.4581
-2.6137 -2.6084 3.3483 3.3525 4.8027 4.8089 5.0487 5.0554
8.2834 8.2951 8.5311 8.5445 8.7063 8.7176 10.2447 10.2589
k = 0.5000 0.2147 0.3088 ( 2032 PWs) bands (ev):
-42.9903 -42.9903 -21.9790 -21.9749 -21.4867 -21.4820 -21.4579 -21.4576
-2.6220 -2.6171 3.3284 3.3324 4.8340 4.8397 5.0411 5.0471
8.3344 8.3472 8.5482 8.5616 8.6999 8.7117 10.2610 10.2742
k = 0.5000 0.2221 0.2983 ( 2030 PWs) bands (ev):
-42.9903 -42.9903 -21.9786 -21.9749 -21.4864 -21.4822 -21.4574 -21.4572
-2.6297 -2.6252 3.3103 3.3139 4.8633 4.8685 5.0341 5.0395
8.3822 8.3964 8.5643 8.5777 8.6939 8.7064 10.2754 10.2877
k = 0.5000 0.2295 0.2879 ( 2034 PWs) bands (ev):
-42.9903 -42.9903 -21.9783 -21.9750 -21.4862 -21.4825 -21.4570 -21.4568
-2.6366 -2.6326 3.2940 3.2972 4.8902 4.8949 5.0277 5.0325
8.4266 8.4422 8.5792 8.5926 8.6886 8.7017 10.2882 10.2993
k = 0.5000 0.2369 0.2774 ( 2036 PWs) bands (ev):
-42.9904 -42.9904 -21.9780 -21.9751 -21.4860 -21.4827 -21.4566 -21.4565
-2.6428 -2.6393 3.2795 3.2823 4.9145 4.9187 5.0221 5.0262
8.4673 8.4843 8.5926 8.6060 8.6837 8.6976 10.2992 10.3092
k = 0.5000 0.2443 0.2669 ( 2032 PWs) bands (ev):
-42.9904 -42.9904 -21.9776 -21.9751 -21.4858 -21.4830 -21.4562 -21.4562
-2.6482 -2.6451 3.2668 3.2693 4.9360 4.9396 5.0174 5.0209
8.5039 8.5224 8.6043 8.6176 8.6793 8.6941 10.3087 10.3174
k = 0.5000 0.2517 0.2565 ( 2034 PWs) bands (ev):
-42.9904 -42.9904 -21.9773 -21.9752 -21.4856 -21.4832 -21.4559 -21.4559
-2.6527 -2.6502 3.2561 3.2582 4.9543 4.9572 5.0138 5.0166
8.5362 8.5563 8.6142 8.6270 8.6755 8.6909 10.3165 10.3237
k = 0.5000 0.2591 0.2460 ( 2036 PWs) bands (ev):
-42.9904 -42.9904 -21.9771 -21.9754 -21.4853 -21.4835 -21.4557 -21.4557
-2.6564 -2.6544 3.2474 3.2491 4.9690 4.9711 5.0115 5.0135
8.5641 8.5857 8.6221 8.6342 8.6720 8.6878 10.3226 10.3282
k = 0.5000 0.2665 0.2355 ( 2038 PWs) bands (ev):
-42.9904 -42.9904 -21.9768 -21.9755 -21.4851 -21.4837 -21.4555 -21.4555
-2.6593 -2.6578 3.2406 3.2419 4.9796 4.9810 5.0108 5.0120
8.5873 8.6104 8.6280 8.6394 8.6687 8.6844 10.3272 10.3309
k = 0.5000 0.2739 0.2251 ( 2036 PWs) bands (ev):
-42.9904 -42.9904 -21.9765 -21.9757 -21.4849 -21.4839 -21.4554 -21.4554
-2.6613 -2.6603 3.2358 3.2366 4.9861 4.9867 5.0117 5.0121
8.6058 8.6300 8.6313 8.6430 8.6657 8.6802 10.3302 10.3321
k = 0.5000 0.2813 0.2146 ( 2036 PWs) bands (ev):
-42.9904 -42.9904 -21.9763 -21.9759 -21.4846 -21.4842 -21.4553 -21.4553
-2.6624 -2.6619 3.2330 3.2334 4.9891 4.9893 5.0131 5.0132
8.6194 8.6316 8.6434 8.6459 8.6643 8.6745 10.3318 10.3326
k = 0.5000 0.2887 0.2041 ( 2036 PWs) bands (ev):
-42.9904 -42.9904 -21.9761 -21.9761 -21.4844 -21.4844 -21.4553 -21.4553
-2.6626 -2.6626 3.2322 3.2322 4.9899 4.9899 5.0138 5.0138
8.6279 8.6279 8.6475 8.6475 8.6680 8.6680 10.3325 10.3325
k = 0.5000 0.2887 0.2041 ( 2036 PWs) bands (ev):
-42.9904 -42.9904 -21.9761 -21.9761 -21.4844 -21.4844 -21.4553 -21.4553
-2.6626 -2.6626 3.2322 3.2322 4.9899 4.9899 5.0138 5.0138
8.6279 8.6279 8.6475 8.6475 8.6680 8.6680 10.3325 10.3325
k = 0.4963 0.2866 0.2161 ( 2036 PWs) bands (ev):
-42.9904 -42.9904 -21.9763 -21.9759 -21.4846 -21.4842 -21.4553 -21.4553
-2.6624 -2.6619 3.2330 3.2334 4.9891 4.9893 5.0132 5.0132
8.6195 8.6316 8.6436 8.6458 8.6643 8.6745 10.3318 10.3326
k = 0.4926 0.2844 0.2281 ( 2036 PWs) bands (ev):
-42.9904 -42.9904 -21.9765 -21.9757 -21.4849 -21.4839 -21.4554 -21.4554
-2.6613 -2.6603 3.2357 3.2366 4.9863 4.9867 5.0119 5.0120
8.6060 8.6285 8.6336 8.6425 8.6658 8.6800 10.3302 10.3321
k = 0.4890 0.2823 0.2401 ( 2037 PWs) bands (ev):
-42.9904 -42.9904 -21.9768 -21.9755 -21.4851 -21.4837 -21.4555 -21.4555
-2.6594 -2.6578 3.2405 3.2417 4.9801 4.9808 5.0113 5.0115
8.5876 8.6098 8.6305 8.6384 8.6687 8.6840 10.3273 10.3309
k = 0.4853 0.2802 0.2522 ( 2034 PWs) bands (ev):
-42.9904 -42.9904 -21.9770 -21.9754 -21.4853 -21.4835 -21.4557 -21.4557
-2.6565 -2.6545 3.2472 3.2489 4.9698 4.9709 5.0123 5.0127
8.5643 8.5850 8.6265 8.6334 8.6716 8.6868 10.3230 10.3283
k = 0.4816 0.2781 0.2642 ( 2036 PWs) bands (ev):
-42.9904 -42.9904 -21.9773 -21.9752 -21.4856 -21.4832 -21.4559 -21.4559
-2.6529 -2.6503 3.2558 3.2579 4.9555 4.9569 5.0149 5.0154
8.5361 8.5552 8.6210 8.6274 8.6742 8.6886 10.3171 10.3241
k = 0.4779 0.2759 0.2762 ( 2032 PWs) bands (ev):
-42.9904 -42.9904 -21.9776 -21.9751 -21.4858 -21.4830 -21.4562 -21.4562
-2.6483 -2.6453 3.2664 3.2689 4.9377 4.9393 5.0188 5.0194
8.5032 8.5208 8.6143 8.6205 8.6764 8.6898 10.3099 10.3183
k = 0.4743 0.2738 0.2882 ( 2036 PWs) bands (ev):
-42.9904 -42.9904 -21.9780 -21.9751 -21.4860 -21.4827 -21.4566 -21.4565
-2.6430 -2.6395 3.2788 3.2817 4.9166 4.9185 5.0237 5.0244
8.4658 8.4819 8.6066 8.6128 8.6784 8.6907 10.3013 10.3109
k = 0.4706 0.2717 0.3002 ( 2034 PWs) bands (ev):
-42.9903 -42.9903 -21.9783 -21.9750 -21.4862 -21.4825 -21.4569 -21.4568
-2.6369 -2.6330 3.2931 3.2963 4.8927 4.8949 5.0296 5.0303
8.4241 8.4390 8.5979 8.6042 8.6803 8.6914 10.2914 10.3021
k = 0.4669 0.2696 0.3122 ( 2034 PWs) bands (ev):
-42.9903 -42.9903 -21.9786 -21.9749 -21.4864 -21.4822 -21.4574 -21.4572
-2.6301 -2.6257 3.3092 3.3128 4.8661 4.8686 5.0362 5.0370
8.3786 8.3923 8.5885 8.5951 8.6821 8.6920 10.2802 10.2919
k = 0.4632 0.2674 0.3242 ( 2032 PWs) bands (ev):
-42.9903 -42.9903 -21.9789 -21.9749 -21.4866 -21.4820 -21.4579 -21.4576
-2.6226 -2.6177 3.3271 3.3309 4.8372 4.8400 5.0436 5.0445
8.3296 8.3422 8.5786 8.5854 8.6840 8.6927 10.2677 10.2803
k = 0.4596 0.2653 0.3362 ( 2034 PWs) bands (ev):
-42.9902 -42.9902 -21.9793 -21.9749 -21.4869 -21.4817 -21.4584 -21.4581
-2.6144 -2.6091 3.3466 3.3507 4.8061 4.8093 5.0516 5.0525
8.2776 8.2892 8.5683 8.5754 8.6858 8.6935 10.2540 10.2674
k = 0.4559 0.2632 0.3482 ( 2031 PWs) bands (ev):
-42.9902 -42.9902 -21.9796 -21.9749 -21.4871 -21.4815 -21.4590 -21.4586
-2.6056 -2.5998 3.3676 3.3721 4.7733 4.7768 5.0603 5.0613
8.2229 8.2337 8.5578 8.5651 8.6878 8.6944 10.2389 10.2531
k = 0.4522 0.2611 0.3602 ( 2035 PWs) bands (ev):
-42.9902 -42.9902 -21.9800 -21.9750 -21.4873 -21.4812 -21.4596 -21.4591
-2.5962 -2.5901 3.3902 3.3948 4.7389 4.7429 5.0695 5.0706
8.1661 8.1761 8.5472 8.5548 8.6899 8.6955 10.2225 10.2375
k = 0.4485 0.2590 0.3722 ( 2033 PWs) bands (ev):
-42.9901 -42.9901 -21.9804 -21.9750 -21.4875 -21.4810 -21.4602 -21.4596
-2.5864 -2.5798 3.4141 3.4189 4.7034 4.7079 5.0792 5.0803
8.1076 8.1169 8.5367 8.5447 8.6920 8.6966 10.2049 10.2206
k = 0.4449 0.2568 0.3842 ( 2033 PWs) bands (ev):
-42.9901 -42.9901 -21.9807 -21.9751 -21.4877 -21.4807 -21.4609 -21.4601
-2.5761 -2.5691 3.4391 3.4441 4.6671 4.6721 5.0892 5.0904
8.0478 8.0565 8.5265 8.5348 8.6942 8.6978 10.1862 10.2025
k = 0.4412 0.2547 0.3962 ( 2030 PWs) bands (ev):
-42.9901 -42.9901 -21.9811 -21.9752 -21.4879 -21.4805 -21.4615 -21.4606
-2.5654 -2.5581 3.4652 3.4701 4.6303 4.6359 5.0997 5.1009
7.9872 7.9953 8.5168 8.5254 8.6965 8.6991 10.1663 10.1833
k = 0.4375 0.2526 0.4082 ( 2042 PWs) bands (ev):
-42.9900 -42.9900 -21.9815 -21.9753 -21.4881 -21.4803 -21.4623 -21.4612
-2.5545 -2.5468 3.4919 3.4969 4.5934 4.5996 5.1103 5.1116
7.9261 7.9337 8.5077 8.5165 8.6986 8.7004 10.1453 10.1629
k = 0.4338 0.2505 0.4203 ( 2034 PWs) bands (ev):
-42.9900 -42.9900 -21.9818 -21.9754 -21.4883 -21.4800 -21.4630 -21.4617
-2.5432 -2.5353 3.5192 3.5240 4.5569 4.5640 5.1213 5.1226
7.8649 7.8722 8.4993 8.5084 8.7007 8.7015 10.1234 10.1416
k = 0.4301 0.2483 0.4323 ( 2032 PWs) bands (ev):
-42.9899 -42.9899 -21.9822 -21.9755 -21.4885 -21.4797 -21.4637 -21.4622
-2.5318 -2.5236 3.5465 3.5511 4.5213 4.5292 5.1323 5.1337
7.8041 7.8111 8.4919 8.5012 8.7025 8.7026 10.1007 10.1195
k = 0.4265 0.2462 0.4443 ( 2036 PWs) bands (ev):
-42.9899 -42.9899 -21.9825 -21.9757 -21.4887 -21.4795 -21.4644 -21.4628
-2.5204 -2.5118 3.5734 3.5776 4.4872 4.4960 5.1433 5.1448
7.7440 7.7507 8.4854 8.4950 8.7032 8.7042 10.0773 10.0967
k = 0.4228 0.2441 0.4563 ( 2036 PWs) bands (ev):
-42.9899 -42.9899 -21.9829 -21.9758 -21.4889 -21.4793 -21.4651 -21.4633
-2.5089 -2.5001 3.5993 3.6031 4.4552 4.4651 5.1544 5.1558
7.6850 7.6914 8.4802 8.4900 8.7035 8.7053 10.0535 10.0734
k = 0.4191 0.2420 0.4683 ( 2040 PWs) bands (ev):
-42.9898 -42.9898 -21.9832 -21.9760 -21.4891 -21.4791 -21.4659 -21.4638
-2.4975 -2.4885 3.6237 3.6268 4.4261 4.4373 5.1653 5.1668
7.6274 7.6336 8.4762 8.4862 8.7032 8.7059 10.0294 10.0498
k = 0.4154 0.2399 0.4803 ( 2040 PWs) bands (ev):
-42.9898 -42.9898 -21.9835 -21.9762 -21.4893 -21.4790 -21.4665 -21.4642
-2.4862 -2.4771 3.6456 3.6479 4.4008 4.4133 5.1760 5.1776
7.5715 7.5776 8.4736 8.4839 8.7023 8.7059 10.0053 10.0262
k = 0.4118 0.2377 0.4923 ( 2042 PWs) bands (ev):
-42.9897 -42.9897 -21.9838 -21.9764 -21.4895 -21.4788 -21.4672 -21.4647
-2.4753 -2.4659 3.6641 3.6656 4.3803 4.3943 5.1865 5.1881
7.5176 7.5236 8.4726 8.4830 8.7006 8.7050 9.9814 10.0028
k = 0.4081 0.2356 0.5043 ( 2044 PWs) bands (ev):
-42.9897 -42.9897 -21.9841 -21.9766 -21.4897 -21.4787 -21.4678 -21.4651
-2.4646 -2.4551 3.6785 3.6789 4.3655 4.3809 5.1966 5.1982
7.4661 7.4720 8.4731 8.4837 8.6979 8.7032 9.9580 9.9799
k = 0.4044 0.2335 0.5163 ( 2046 PWs) bands (ev):
-42.9897 -42.9897 -21.9843 -21.9767 -21.4899 -21.4786 -21.4684 -21.4655
-2.4544 -2.4448 3.6871 3.6876 4.3572 4.3742 5.2064 5.2080
7.4172 7.4231 8.4753 8.4860 8.6942 8.7003 9.9354 9.9577
k = 0.4007 0.2314 0.5283 ( 2051 PWs) bands (ev):
-42.9896 -42.9896 -21.9846 -21.9769 -21.4901 -21.4786 -21.4689 -21.4658
-2.4448 -2.4350 3.6898 3.6912 4.3560 4.3744 5.2157 5.2173
7.3711 7.3770 8.4792 8.4901 8.6894 8.6962 9.9140 9.9367
k = 0.3971 0.2292 0.5403 ( 2049 PWs) bands (ev):
-42.9896 -42.9896 -21.9848 -21.9771 -21.4902 -21.4786 -21.4693 -21.4662
-2.4357 -2.4259 3.6868 3.6890 4.3621 4.3816 5.2244 5.2260
7.3282 7.3341 8.4850 8.4959 8.6832 8.6908 9.8940 9.9170
k = 0.3934 0.2271 0.5523 ( 2049 PWs) bands (ev):
-42.9896 -42.9896 -21.9850 -21.9773 -21.4903 -21.4787 -21.4696 -21.4664
-2.4273 -2.4175 3.6786 3.6813 4.3752 4.3956 5.2325 5.2341
7.2887 7.2946 8.4925 8.5036 8.6758 8.6840 9.8757 9.8990
k = 0.3897 0.2250 0.5643 ( 2053 PWs) bands (ev):
-42.9895 -42.9895 -21.9851 -21.9775 -21.4905 -21.4788 -21.4699 -21.4667
-2.4197 -2.4099 3.6658 3.6688 4.3944 4.4155 5.2399 5.2415
7.2526 7.2585 8.5020 8.5131 8.6670 8.6758 9.8594 9.8828
k = 0.3860 0.2229 0.5764 ( 2052 PWs) bands (ev):
-42.9895 -42.9895 -21.9853 -21.9776 -21.4906 -21.4790 -21.4700 -21.4669
-2.4130 -2.4032 3.6491 3.6524 4.4189 4.4405 5.2466 5.2482
7.2203 7.2262 8.5132 8.5244 8.6570 8.6663 9.8453 9.8689
k = 0.3824 0.2208 0.5884 ( 2052 PWs) bands (ev):
-42.9895 -42.9895 -21.9854 -21.9778 -21.4906 -21.4792 -21.4701 -21.4670
-2.4072 -2.3975 3.6296 3.6329 4.4477 4.4695 5.2525 5.2541
7.1918 7.1977 8.5263 8.5375 8.6459 8.6555 9.8336 9.8573
k = 0.3787 0.2186 0.6004 ( 2053 PWs) bands (ev):
-42.9895 -42.9895 -21.9854 -21.9779 -21.4907 -21.4795 -21.4701 -21.4671
-2.4025 -2.3928 3.6081 3.6113 4.4797 4.5016 5.2577 5.2592
7.1672 7.1732 8.5412 8.5524 8.6338 8.6437 9.8245 9.8481
k = 0.3750 0.2165 0.6124 ( 2045 PWs) bands (ev):
-42.9895 -42.9895 -21.9854 -21.9780 -21.4907 -21.4797 -21.4700 -21.4672
-2.3988 -2.3893 3.5854 3.5884 4.5141 4.5360 5.2620 5.2634
7.1467 7.1526 8.5578 8.5687 8.6214 8.6313 9.8181 9.8417
k = 0.6250-0.0722 0.4082 ( 2045 PWs) bands (ev):
-42.9895 -42.9895 -21.9854 -21.9780 -21.4907 -21.4797 -21.4700 -21.4672
-2.3988 -2.3893 3.5854 3.5884 4.5141 4.5360 5.2620 5.2634
7.1467 7.1526 8.5578 8.5687 8.6214 8.6313 9.8181 9.8417
k = 0.6188-0.0830 0.4082 ( 2053 PWs) bands (ev):
-42.9895 -42.9895 -21.9855 -21.9783 -21.4907 -21.4803 -21.4699 -21.4673
-2.3941 -2.3848 3.5466 3.5493 4.5744 4.5961 5.2684 5.2698
7.1165 7.1223 8.5866 8.5910 8.6076 8.6114 9.8078 9.8313
k = 0.6125-0.0938 0.4082 ( 2057 PWs) bands (ev):
-42.9894 -42.9894 -21.9855 -21.9785 -21.4908 -21.4808 -21.4696 -21.4674
-2.3899 -2.3808 3.5089 3.5114 4.6349 4.6565 5.2747 5.2760
7.0888 7.0946 8.5780 8.5895 8.6194 8.6313 9.7939 9.8175
k = 0.6062-0.1046 0.4082 ( 2051 PWs) bands (ev):
-42.9894 -42.9894 -21.9854 -21.9787 -21.4907 -21.4813 -21.4694 -21.4674
-2.3862 -2.3775 3.4726 3.4750 4.6954 4.7166 5.2808 5.2820
7.0637 7.0694 8.5618 8.5740 8.6485 8.6606 9.7760 9.8001
k = 0.6000-0.1155 0.4082 ( 2051 PWs) bands (ev):
-42.9894 -42.9894 -21.9854 -21.9789 -21.4907 -21.4818 -21.4691 -21.4674
-2.3831 -2.3747 3.4378 3.4399 4.7553 4.7762 5.2866 5.2878
7.0409 7.0465 8.5480 8.5605 8.6780 8.6902 9.7527 9.7604
k = 0.5938-0.1263 0.4082 ( 2047 PWs) bands (ev):
-42.9894 -42.9894 -21.9853 -21.9791 -21.4906 -21.4824 -21.4688 -21.4674
-2.3804 -2.3724 3.4045 3.4064 4.8144 4.8348 5.2923 5.2934
7.0205 7.0258 8.5370 8.5499 8.7076 8.7198 9.7167 9.7208
k = 0.5875-0.1371 0.4082 ( 2057 PWs) bands (ev):
-42.9894 -42.9894 -21.9852 -21.9793 -21.4906 -21.4829 -21.4686 -21.4674
-2.3782 -2.3705 3.3729 3.3746 4.8721 4.8920 5.2977 5.2987
7.0021 7.0073 8.5292 8.5424 8.7370 8.7493 9.6741 9.6820
k = 0.5813-0.1479 0.4082 ( 2056 PWs) bands (ev):
-42.9894 -42.9894 -21.9851 -21.9795 -21.4905 -21.4834 -21.4683 -21.4673
-2.3763 -2.3691 3.3430 3.3446 4.9282 4.9473 5.3029 5.3038
6.9858 6.9908 8.5247 8.5383 8.7664 8.7787 9.6324 9.6416
k = 0.5750-0.1588 0.4082 ( 2052 PWs) bands (ev):
-42.9894 -42.9894 -21.9849 -21.9797 -21.4904 -21.4839 -21.4680 -21.4672
-2.3747 -2.3679 3.3151 3.3165 4.9821 5.0004 5.3078 5.3086
6.9715 6.9762 8.5238 8.5376 8.7957 8.8080 9.5919 9.6015
k = 0.5687-0.1696 0.4082 ( 2052 PWs) bands (ev):
-42.9894 -42.9894 -21.9848 -21.9799 -21.4904 -21.4844 -21.4678 -21.4672
-2.3734 -2.3671 3.2890 3.2904 5.0334 5.0509 5.3124 5.3131
6.9589 6.9634 8.5265 8.5405 8.8248 8.8372 9.5523 9.5621
k = 0.5625-0.1804 0.4082 ( 2052 PWs) bands (ev):
-42.9894 -42.9894 -21.9846 -21.9802 -21.4903 -21.4849 -21.4675 -21.4671
-2.3723 -2.3665 3.2650 3.2662 5.0819 5.0983 5.3167 5.3173
6.9481 6.9522 8.5329 8.5470 8.8538 8.8662 9.5138 9.5235
k = 0.5563-0.1912 0.4082 ( 2062 PWs) bands (ev):
-42.9894 -42.9894 -21.9845 -21.9804 -21.4902 -21.4853 -21.4674 -21.4670
-2.3714 -2.3661 3.2431 3.2442 5.1270 5.1422 5.3207 5.3212
6.9387 6.9425 8.5428 8.5569 8.8826 8.8950 9.4764 9.4857
k = 0.5500-0.2021 0.4082 ( 2054 PWs) bands (ev):
-42.9894 -42.9894 -21.9843 -21.9806 -21.4900 -21.4857 -21.4671 -21.4669
-2.3707 -2.3659 3.2234 3.2243 5.1686 5.1824 5.3244 5.3247
6.9308 6.9343 8.5562 8.5701 8.9114 8.9237 9.4400 9.4487
k = 0.5437-0.2129 0.4082 ( 2052 PWs) bands (ev):
-42.9894 -42.9894 -21.9841 -21.9808 -21.4899 -21.4861 -21.4669 -21.4668
-2.3701 -2.3659 3.2059 3.2067 5.2061 5.2184 5.3277 5.3279
6.9242 6.9273 8.5725 8.5862 8.9399 8.9522 9.4047 9.4120
k = 0.5375-0.2237 0.4082 ( 2052 PWs) bands (ev):
-42.9894 -42.9894 -21.9839 -21.9811 -21.4897 -21.4865 -21.4668 -21.4667
-2.3695 -2.3659 3.1906 3.1912 5.2393 5.2500 5.3307 5.3308
6.9188 6.9214 8.5914 8.6044 8.9683 8.9804 9.3706 9.3755
k = 0.5312-0.2345 0.4082 ( 2052 PWs) bands (ev):
-42.9894 -42.9894 -21.9837 -21.9813 -21.4896 -21.4869 -21.4666 -21.4666
-2.3691 -2.3661 3.1776 3.1781 5.2680 5.2769 5.3332 5.3333
6.9144 6.9167 8.6119 8.6241 8.9963 9.0082 9.3378 9.3388
k = 0.5250-0.2454 0.4082 ( 2048 PWs) bands (ev):
-42.9894 -42.9894 -21.9834 -21.9815 -21.4894 -21.4872 -21.4665 -21.4665
-2.3687 -2.3663 3.1669 3.1673 5.2918 5.2988 5.3354 5.3358
6.9111 6.9128 8.6330 8.6439 9.0237 9.0351 9.3032 9.3068
k = 0.5188-0.2562 0.4082 ( 2044 PWs) bands (ev):
-42.9894 -42.9894 -21.9832 -21.9818 -21.4891 -21.4876 -21.4664 -21.4664
-2.3684 -2.3665 3.1586 3.1589 5.3104 5.3152 5.3374 5.3382
6.9086 6.9099 8.6532 8.6621 9.0500 9.0606 9.2714 9.2781
k = 0.5125-0.2670 0.4082 ( 2044 PWs) bands (ev):
-42.9894 -42.9894 -21.9829 -21.9820 -21.4889 -21.4879 -21.4664 -21.4663
-2.3680 -2.3668 3.1526 3.1529 5.3233 5.3258 5.3396 5.3409
6.9069 6.9078 8.6704 8.6769 9.0742 9.0831 9.2464 9.2530
k = 0.5062-0.2778 0.4082 ( 2044 PWs) bands (ev):
-42.9894 -42.9894 -21.9827 -21.9822 -21.4887 -21.4882 -21.4663 -21.4663
-2.3677 -2.3671 3.1491 3.1492 5.3301 5.3308 5.3424 5.3435
6.9060 6.9065 8.6827 8.6861 9.0936 9.0991 9.2305 9.2341
k = 0.5000-0.2887 0.4082 ( 2044 PWs) bands (ev):
-42.9894 -42.9894 -21.9825 -21.9825 -21.4884 -21.4884 -21.4663 -21.4663
-2.3674 -2.3674 3.1479 3.1479 5.3320 5.3320 5.3443 5.3443
6.9059 6.9059 8.6882 8.6882 9.1034 9.1034 9.2259 9.2259
Writing output data file ScP.save
init_run : 2.05s CPU 13.02s WALL ( 1 calls)
electrons : 244.16s CPU 249.13s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.25s CPU 1.44s WALL ( 1 calls)
Called by electrons:
c_bands : 244.14s CPU 248.89s WALL ( 1 calls)
v_of_rho : 0.14s CPU 0.93s WALL ( 1 calls)
v_h : 0.00s CPU 0.07s WALL ( 1 calls)
v_xc : 0.13s CPU 0.55s WALL ( 1 calls)
newd : 0.38s CPU 0.49s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.06s WALL ( 365 calls)
cegterg : 210.14s CPU 212.09s WALL ( 1107 calls)
Called by sum_band:
Called by *egterg:
h_psi : 96.85s CPU 105.95s WALL ( 20663 calls)
s_psi : 4.94s CPU 6.02s WALL ( 20663 calls)
g_psi : 0.10s CPU 0.27s WALL ( 19191 calls)
cdiaghg : 74.77s CPU 69.99s WALL ( 19556 calls)
cegterg:over : 16.37s CPU 13.58s WALL ( 19191 calls)
cegterg:upda : 0.65s CPU 2.65s WALL ( 19191 calls)
cegterg:last : 0.70s CPU 1.65s WALL ( 2824 calls)
Called by h_psi:
h_psi:vloc : 84.37s CPU 93.65s WALL ( 20663 calls)
h_psi:vnl : 12.43s CPU 11.89s WALL ( 20663 calls)
add_vuspsi : 1.69s CPU 4.11s WALL ( 20663 calls)
General routines
calbec : 10.68s CPU 7.60s WALL ( 20663 calls)
fft : 0.30s CPU 1.15s WALL ( 19 calls)
ffts : 0.00s CPU 0.08s WALL ( 4 calls)
fftw : 79.46s CPU 87.00s WALL ( 833544 calls)
interpolate : 0.01s CPU 0.11s WALL ( 4 calls)
davcio : 0.02s CPU 2.00s WALL ( 730 calls)
Parallel routines
fft_scatter : 54.70s CPU 60.29s WALL ( 833567 calls)
PWSCF : 4m33.19s CPU 6m 3.73s WALL
This run was terminated on: 17:14:58 27Aug2015
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=