Program PWSCF v.5.1.1 starts on 23Jun2015 at 11: 3:55 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: ./GeTe.save/ file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 13 11 3 233 180 29 Max 14 12 4 238 188 33 Sum 669 571 173 11367 8839 1495 bravais-lattice index = 14 lattice parameter (alat) = 8.0899 a.u. unit-cell volume = 360.3101 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 32.0000 Ry charge density cutoff = 152.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.089917 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.524610 celldm(5)= 0.524610 celldm(6)= 0.524610 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.524610 0.851343 0.000000 ) a(3) = ( 0.524610 0.292942 0.799355 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.616215 -0.430465 ) b(2) = ( 0.000000 1.174615 -0.430465 ) b(3) = ( 0.000000 0.000000 1.251008 ) PseudoPot. # 1 for Ge read from file: /home/autes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Te read from file: /home/autes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Te 6.00 127.60000 Te( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 336 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029762 k( 2) = ( 0.0108696 -0.0066980 -0.0046790), wk = 0.0029762 k( 3) = ( 0.0217391 -0.0133960 -0.0093579), wk = 0.0029762 k( 4) = ( 0.0326087 -0.0200940 -0.0140369), wk = 0.0029762 k( 5) = ( 0.0434783 -0.0267920 -0.0187159), wk = 0.0029762 k( 6) = ( 0.0543478 -0.0334900 -0.0233948), wk = 0.0029762 k( 7) = ( 0.0652174 -0.0401879 -0.0280738), wk = 0.0029762 k( 8) = ( 0.0760870 -0.0468859 -0.0327528), wk = 0.0029762 k( 9) = ( 0.0869565 -0.0535839 -0.0374317), wk = 0.0029762 k( 10) = ( 0.0978261 -0.0602819 -0.0421107), wk = 0.0029762 k( 11) = ( 0.1086957 -0.0669799 -0.0467897), wk = 0.0029762 k( 12) = ( 0.1195652 -0.0736779 -0.0514687), wk = 0.0029762 k( 13) = ( 0.1304348 -0.0803759 -0.0561476), wk = 0.0029762 k( 14) = ( 0.1413043 -0.0870739 -0.0608266), wk = 0.0029762 k( 15) = ( 0.1521739 -0.0937719 -0.0655056), wk = 0.0029762 k( 16) = ( 0.1630435 -0.1004698 -0.0701845), wk = 0.0029762 k( 17) = ( 0.1739130 -0.1071678 -0.0748635), wk = 0.0029762 k( 18) = ( 0.1847826 -0.1138658 -0.0795425), wk = 0.0029762 k( 19) = ( 0.1956522 -0.1205638 -0.0842214), wk = 0.0029762 k( 20) = ( 0.2065217 -0.1272618 -0.0889004), wk = 0.0029762 k( 21) = ( 0.2173913 -0.1339598 -0.0935794), wk = 0.0029762 k( 22) = ( 0.2282609 -0.1406578 -0.0982583), wk = 0.0029762 k( 23) = ( 0.2391304 -0.1473558 -0.1029373), wk = 0.0029762 k( 24) = ( 0.2500000 -0.1540538 -0.1076163), wk = 0.0029762 k( 25) = ( 0.2608696 -0.1607518 -0.1122953), wk = 0.0029762 k( 26) = ( 0.2717391 -0.1674497 -0.1169742), wk = 0.0029762 k( 27) = ( 0.2826087 -0.1741477 -0.1216532), wk = 0.0029762 k( 28) = ( 0.2934783 -0.1808457 -0.1263322), wk = 0.0029762 k( 29) = ( 0.3043478 -0.1875437 -0.1310111), wk = 0.0029762 k( 30) = ( 0.3152174 -0.1942417 -0.1356901), wk = 0.0029762 k( 31) = ( 0.3260870 -0.2009397 -0.1403691), wk = 0.0029762 k( 32) = ( 0.3369565 -0.2076377 -0.1450480), wk = 0.0029762 k( 33) = ( 0.3478261 -0.2143357 -0.1497270), wk = 0.0029762 k( 34) = ( 0.3586956 -0.2210337 -0.1544060), wk = 0.0029762 k( 35) = ( 0.3695652 -0.2277316 -0.1590849), wk = 0.0029762 k( 36) = ( 0.3804348 -0.2344296 -0.1637639), wk = 0.0029762 k( 37) = ( 0.3913044 -0.2411276 -0.1684429), wk = 0.0029762 k( 38) = ( 0.4021739 -0.2478256 -0.1731218), wk = 0.0029762 k( 39) = ( 0.4130435 -0.2545236 -0.1778008), wk = 0.0029762 k( 40) = ( 0.4239130 -0.2612216 -0.1824798), wk = 0.0029762 k( 41) = ( 0.4347826 -0.2679196 -0.1871588), wk = 0.0029762 k( 42) = ( 0.4456522 -0.2746176 -0.1918377), wk = 0.0029762 k( 43) = ( 0.4565217 -0.2813156 -0.1965167), wk = 0.0029762 k( 44) = ( 0.4673913 -0.2880135 -0.2011957), wk = 0.0029762 k( 45) = ( 0.4782609 -0.2947115 -0.2058746), wk = 0.0029762 k( 46) = ( 0.4891304 -0.3014095 -0.2105536), wk = 0.0029762 k( 47) = ( 0.5000000 -0.3081075 -0.2152326), wk = 0.0029762 k( 48) = ( 0.5000000 -0.3081075 -0.2152326), wk = 0.0029762 k( 49) = ( 0.5000000 -0.3003616 -0.2263210), wk = 0.0029762 k( 50) = ( 0.5000000 -0.2926156 -0.2374094), wk = 0.0029762 k( 51) = ( 0.5000000 -0.2848696 -0.2484978), wk = 0.0029762 k( 52) = ( 0.5000000 -0.2771237 -0.2595862), wk = 0.0029762 k( 53) = ( 0.5000000 -0.2693777 -0.2706747), wk = 0.0029762 k( 54) = ( 0.5000000 -0.2616318 -0.2817631), wk = 0.0029762 k( 55) = ( 0.5000000 -0.2538858 -0.2928515), wk = 0.0029762 k( 56) = ( 0.5000000 -0.2461398 -0.3039399), wk = 0.0029762 k( 57) = ( 0.5000000 -0.2383939 -0.3150283), wk = 0.0029762 k( 58) = ( 0.5000000 -0.2306479 -0.3261167), wk = 0.0029762 k( 59) = ( 0.5000000 -0.2229020 -0.3372052), wk = 0.0029762 k( 60) = ( 0.5000000 -0.2151560 -0.3482936), wk = 0.0029762 k( 61) = ( 0.5000000 -0.2074100 -0.3593820), wk = 0.0029762 k( 62) = ( 0.5000000 -0.1996641 -0.3704704), wk = 0.0029762 k( 63) = ( 0.5000000 -0.1919181 -0.3815588), wk = 0.0029762 k( 64) = ( 0.5000000 -0.1841721 -0.3926473), wk = 0.0029762 k( 65) = ( 0.5000000 -0.1764262 -0.4037357), wk = 0.0029762 k( 66) = ( 0.5000000 -0.1686802 -0.4148241), wk = 0.0029762 k( 67) = ( 0.5000000 -0.1609343 -0.4259125), wk = 0.0029762 k( 68) = ( 0.5000000 -0.1531883 -0.4370009), wk = 0.0029762 k( 69) = ( 0.5000000 -0.1454423 -0.4480893), wk = 0.0029762 k( 70) = ( 0.5000000 -0.1376964 -0.4591778), wk = 0.0029762 k( 71) = ( 0.5000000 -0.1299504 -0.4702662), wk = 0.0029762 k( 72) = ( 0.5000000 -0.1222045 -0.4813546), wk = 0.0029762 k( 73) = ( 0.5000000 -0.1144585 -0.4924430), wk = 0.0029762 k( 74) = ( 0.5000000 -0.1067125 -0.5035314), wk = 0.0029762 k( 75) = ( 0.5000000 -0.0989666 -0.5146199), wk = 0.0029762 k( 76) = ( 0.5000000 -0.0912206 -0.5257083), wk = 0.0029762 k( 77) = ( 0.5000000 -0.0834747 -0.5367967), wk = 0.0029762 k( 78) = ( 0.5000000 -0.0757287 -0.5478851), wk = 0.0029762 k( 79) = ( 0.5000000 -0.0679827 -0.5589735), wk = 0.0029762 k( 80) = ( 0.5000000 -0.0602368 -0.5700619), wk = 0.0029762 k( 81) = ( 0.5000000 -0.0524908 -0.5811504), wk = 0.0029762 k( 82) = ( 0.5000000 -0.0447449 -0.5922388), wk = 0.0029762 k( 83) = ( 0.5000000 -0.0369989 -0.6033272), wk = 0.0029762 k( 84) = ( 0.5000000 -0.0292529 -0.6144156), wk = 0.0029762 k( 85) = ( 0.5000000 -0.0215070 -0.6255040), wk = 0.0029762 k( 86) = ( 0.7560048 0.1214461 -0.2354262), wk = 0.0029762 k( 87) = ( 0.7494405 0.1254911 -0.2243887), wk = 0.0029762 k( 88) = ( 0.7428763 0.1295361 -0.2133511), wk = 0.0029762 k( 89) = ( 0.7363121 0.1335810 -0.2023135), wk = 0.0029762 k( 90) = ( 0.7297478 0.1376260 -0.1912759), wk = 0.0029762 k( 91) = ( 0.7231836 0.1416710 -0.1802384), wk = 0.0029762 k( 92) = ( 0.7166194 0.1457160 -0.1692008), wk = 0.0029762 k( 93) = ( 0.7100552 0.1497609 -0.1581632), wk = 0.0029762 k( 94) = ( 0.7034910 0.1538059 -0.1471257), wk = 0.0029762 k( 95) = ( 0.6969267 0.1578509 -0.1360881), wk = 0.0029762 k( 96) = ( 0.6903625 0.1618959 -0.1250506), wk = 0.0029762 k( 97) = ( 0.6837983 0.1659408 -0.1140130), wk = 0.0029762 k( 98) = ( 0.6772341 0.1699858 -0.1029754), wk = 0.0029762 k( 99) = ( 0.6706698 0.1740308 -0.0919378), wk = 0.0029762 k( 100) = ( 0.6641056 0.1780758 -0.0809003), wk = 0.0029762 k( 101) = ( 0.6575414 0.1821207 -0.0698627), wk = 0.0029762 k( 102) = ( 0.6509772 0.1861657 -0.0588251), wk = 0.0029762 k( 103) = ( 0.6444129 0.1902107 -0.0477876), wk = 0.0029762 k( 104) = ( 0.6378487 0.1942557 -0.0367500), wk = 0.0029762 k( 105) = ( 0.6312845 0.1983006 -0.0257124), wk = 0.0029762 k( 106) = ( 0.6247203 0.2023456 -0.0146749), wk = 0.0029762 k( 107) = ( 0.6181560 0.2063906 -0.0036373), wk = 0.0029762 k( 108) = ( 0.6115918 0.2104356 0.0074003), wk = 0.0029762 k( 109) = ( 0.6050276 0.2144805 0.0184378), wk = 0.0029762 k( 110) = ( 0.5984634 0.2185255 0.0294754), wk = 0.0029762 k( 111) = ( 0.5918991 0.2225705 0.0405130), wk = 0.0029762 k( 112) = ( 0.5853349 0.2266154 0.0515505), wk = 0.0029762 k( 113) = ( 0.5787707 0.2306604 0.0625881), wk = 0.0029762 k( 114) = ( 0.5722065 0.2347054 0.0736257), wk = 0.0029762 k( 115) = ( 0.5656422 0.2387504 0.0846632), wk = 0.0029762 k( 116) = ( 0.5590780 0.2427953 0.0957008), wk = 0.0029762 k( 117) = ( 0.5525138 0.2468403 0.1067384), wk = 0.0029762 k( 118) = ( 0.5459496 0.2508853 0.1177759), wk = 0.0029762 k( 119) = ( 0.5393853 0.2549303 0.1288135), wk = 0.0029762 k( 120) = ( 0.5328211 0.2589752 0.1398511), wk = 0.0029762 k( 121) = ( 0.5262569 0.2630202 0.1508886), wk = 0.0029762 k( 122) = ( 0.5196927 0.2670652 0.1619262), wk = 0.0029762 k( 123) = ( 0.5131284 0.2711102 0.1729638), wk = 0.0029762 k( 124) = ( 0.5065642 0.2751551 0.1840013), wk = 0.0029762 k( 125) = ( 0.5000000 0.2792001 0.1950389), wk = 0.0029762 k( 126) = ( 0.5000000 0.2792001 0.1950389), wk = 0.0029762 k( 127) = ( 0.4888889 0.2729957 0.1907047), wk = 0.0029762 k( 128) = ( 0.4777778 0.2667912 0.1863705), wk = 0.0029762 k( 129) = ( 0.4666667 0.2605868 0.1820363), wk = 0.0029762 k( 130) = ( 0.4555556 0.2543823 0.1777021), wk = 0.0029762 k( 131) = ( 0.4444444 0.2481779 0.1733679), wk = 0.0029762 k( 132) = ( 0.4333333 0.2419734 0.1690337), wk = 0.0029762 k( 133) = ( 0.4222222 0.2357690 0.1646995), wk = 0.0029762 k( 134) = ( 0.4111111 0.2295645 0.1603653), wk = 0.0029762 k( 135) = ( 0.4000000 0.2233601 0.1560311), wk = 0.0029762 k( 136) = ( 0.3888889 0.2171556 0.1516969), wk = 0.0029762 k( 137) = ( 0.3777778 0.2109512 0.1473627), wk = 0.0029762 k( 138) = ( 0.3666667 0.2047467 0.1430285), wk = 0.0029762 k( 139) = ( 0.3555556 0.1985423 0.1386943), wk = 0.0029762 k( 140) = ( 0.3444444 0.1923378 0.1343601), wk = 0.0029762 k( 141) = ( 0.3333333 0.1861334 0.1300259), wk = 0.0029762 k( 142) = ( 0.3222222 0.1799290 0.1256917), wk = 0.0029762 k( 143) = ( 0.3111111 0.1737245 0.1213575), wk = 0.0029762 k( 144) = ( 0.3000000 0.1675201 0.1170233), wk = 0.0029762 k( 145) = ( 0.2888889 0.1613156 0.1126891), wk = 0.0029762 k( 146) = ( 0.2777778 0.1551112 0.1083550), wk = 0.0029762 k( 147) = ( 0.2666667 0.1489067 0.1040208), wk = 0.0029762 k( 148) = ( 0.2555556 0.1427023 0.0996866), wk = 0.0029762 k( 149) = ( 0.2444444 0.1364978 0.0953524), wk = 0.0029762 k( 150) = ( 0.2333333 0.1302934 0.0910182), wk = 0.0029762 k( 151) = ( 0.2222222 0.1240889 0.0866840), wk = 0.0029762 k( 152) = ( 0.2111111 0.1178845 0.0823498), wk = 0.0029762 k( 153) = ( 0.2000000 0.1116800 0.0780156), wk = 0.0029762 k( 154) = ( 0.1888889 0.1054756 0.0736814), wk = 0.0029762 k( 155) = ( 0.1777778 0.0992711 0.0693472), wk = 0.0029762 k( 156) = ( 0.1666667 0.0930667 0.0650130), wk = 0.0029762 k( 157) = ( 0.1555556 0.0868623 0.0606788), wk = 0.0029762 k( 158) = ( 0.1444444 0.0806578 0.0563446), wk = 0.0029762 k( 159) = ( 0.1333333 0.0744534 0.0520104), wk = 0.0029762 k( 160) = ( 0.1222222 0.0682489 0.0476762), wk = 0.0029762 k( 161) = ( 0.1111111 0.0620445 0.0433420), wk = 0.0029762 k( 162) = ( 0.1000000 0.0558400 0.0390078), wk = 0.0029762 k( 163) = ( 0.0888889 0.0496356 0.0346736), wk = 0.0029762 k( 164) = ( 0.0777778 0.0434311 0.0303394), wk = 0.0029762 k( 165) = ( 0.0666667 0.0372267 0.0260052), wk = 0.0029762 k( 166) = ( 0.0555556 0.0310222 0.0216710), wk = 0.0029762 k( 167) = ( 0.0444444 0.0248178 0.0173368), wk = 0.0029762 k( 168) = ( 0.0333333 0.0186133 0.0130026), wk = 0.0029762 k( 169) = ( 0.0222222 0.0124089 0.0086684), wk = 0.0029762 k( 170) = ( 0.0111111 0.0062044 0.0043342), wk = 0.0029762 k( 171) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029762 k( 172) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029762 k( 173) = ( 0.0066428 -0.0040934 -0.0111697), wk = 0.0029762 k( 174) = ( 0.0132856 -0.0081868 -0.0223394), wk = 0.0029762 k( 175) = ( 0.0199284 -0.0122802 -0.0335091), wk = 0.0029762 k( 176) = ( 0.0265713 -0.0163736 -0.0446789), wk = 0.0029762 k( 177) = ( 0.0332141 -0.0204670 -0.0558486), wk = 0.0029762 k( 178) = ( 0.0398569 -0.0245604 -0.0670183), wk = 0.0029762 k( 179) = ( 0.0464997 -0.0286538 -0.0781880), wk = 0.0029762 k( 180) = ( 0.0531425 -0.0327472 -0.0893577), wk = 0.0029762 k( 181) = ( 0.0597853 -0.0368406 -0.1005274), wk = 0.0029762 k( 182) = ( 0.0664282 -0.0409340 -0.1116972), wk = 0.0029762 k( 183) = ( 0.0730710 -0.0450274 -0.1228669), wk = 0.0029762 k( 184) = ( 0.0797138 -0.0491208 -0.1340366), wk = 0.0029762 k( 185) = ( 0.0863566 -0.0532142 -0.1452063), wk = 0.0029762 k( 186) = ( 0.0929994 -0.0573076 -0.1563760), wk = 0.0029762 k( 187) = ( 0.0996422 -0.0614010 -0.1675457), wk = 0.0029762 k( 188) = ( 0.1062850 -0.0654944 -0.1787154), wk = 0.0029762 k( 189) = ( 0.1129278 -0.0695878 -0.1898852), wk = 0.0029762 k( 190) = ( 0.1195707 -0.0736812 -0.2010549), wk = 0.0029762 k( 191) = ( 0.1262135 -0.0777746 -0.2122246), wk = 0.0029762 k( 192) = ( 0.1328563 -0.0818680 -0.2233943), wk = 0.0029762 k( 193) = ( 0.1394991 -0.0859614 -0.2345640), wk = 0.0029762 k( 194) = ( 0.1461419 -0.0900548 -0.2457337), wk = 0.0029762 k( 195) = ( 0.1527847 -0.0941483 -0.2569034), wk = 0.0029762 k( 196) = ( 0.1594276 -0.0982417 -0.2680732), wk = 0.0029762 k( 197) = ( 0.1660704 -0.1023351 -0.2792429), wk = 0.0029762 k( 198) = ( 0.1727132 -0.1064285 -0.2904126), wk = 0.0029762 k( 199) = ( 0.1793560 -0.1105219 -0.3015823), wk = 0.0029762 k( 200) = ( 0.1859988 -0.1146153 -0.3127520), wk = 0.0029762 k( 201) = ( 0.1926416 -0.1187087 -0.3239217), wk = 0.0029762 k( 202) = ( 0.1992844 -0.1228021 -0.3350914), wk = 0.0029762 k( 203) = ( 0.2059273 -0.1268955 -0.3462612), wk = 0.0029762 k( 204) = ( 0.2125701 -0.1309889 -0.3574309), wk = 0.0029762 k( 205) = ( 0.2192129 -0.1350823 -0.3686006), wk = 0.0029762 k( 206) = ( 0.2258557 -0.1391757 -0.3797703), wk = 0.0029762 k( 207) = ( 0.2324985 -0.1432691 -0.3909400), wk = 0.0029762 k( 208) = ( 0.2391413 -0.1473625 -0.4021097), wk = 0.0029762 k( 209) = ( 0.2457841 -0.1514559 -0.4132794), wk = 0.0029762 k( 210) = ( 0.2524270 -0.1555493 -0.4244492), wk = 0.0029762 k( 211) = ( 0.2590698 -0.1596427 -0.4356189), wk = 0.0029762 k( 212) = ( 0.2657126 -0.1637361 -0.4467886), wk = 0.0029762 k( 213) = ( 0.2723554 -0.1678295 -0.4579583), wk = 0.0029762 k( 214) = ( 0.2789982 -0.1719229 -0.4691280), wk = 0.0029762 k( 215) = ( 0.2856410 -0.1760163 -0.4802977), wk = 0.0029762 k( 216) = ( 0.2922839 -0.1801097 -0.4914675), wk = 0.0029762 k( 217) = ( 0.2989267 -0.1842031 -0.5026372), wk = 0.0029762 k( 218) = ( 0.3055695 -0.1882965 -0.5138069), wk = 0.0029762 k( 219) = ( 0.3122123 -0.1923899 -0.5249766), wk = 0.0029762 k( 220) = ( 0.3188551 -0.1964833 -0.5361463), wk = 0.0029762 k( 221) = ( 0.3254979 -0.2005767 -0.5473160), wk = 0.0029762 k( 222) = ( 0.3321407 -0.2046701 -0.5584858), wk = 0.0029762 k( 223) = ( 0.3387835 -0.2087635 -0.5696555), wk = 0.0029762 k( 224) = ( 0.3454264 -0.2128569 -0.5808252), wk = 0.0029762 k( 225) = ( 0.3520692 -0.2169503 -0.5919949), wk = 0.0029762 k( 226) = ( 0.3587120 -0.2210437 -0.6031646), wk = 0.0029762 k( 227) = ( 0.3653548 -0.2251371 -0.6143343), wk = 0.0029762 k( 228) = ( 0.3719976 -0.2292305 -0.6255040), wk = 0.0029762 k( 229) = ( 0.6280024 0.0499696 -0.4304651), wk = 0.0029762 k( 230) = ( 0.6216023 0.0614311 -0.4304651), wk = 0.0029762 k( 231) = ( 0.6152021 0.0728926 -0.4304651), wk = 0.0029762 k( 232) = ( 0.6088020 0.0843542 -0.4304651), wk = 0.0029762 k( 233) = ( 0.6024019 0.0958157 -0.4304651), wk = 0.0029762 k( 234) = ( 0.5960018 0.1072772 -0.4304651), wk = 0.0029762 k( 235) = ( 0.5896017 0.1187387 -0.4304651), wk = 0.0029762 k( 236) = ( 0.5832015 0.1302003 -0.4304651), wk = 0.0029762 k( 237) = ( 0.5768014 0.1416618 -0.4304651), wk = 0.0029762 k( 238) = ( 0.5704013 0.1531233 -0.4304651), wk = 0.0029762 k( 239) = ( 0.5640012 0.1645848 -0.4304651), wk = 0.0029762 k( 240) = ( 0.5576011 0.1760464 -0.4304651), wk = 0.0029762 k( 241) = ( 0.5512010 0.1875079 -0.4304651), wk = 0.0029762 k( 242) = ( 0.5448008 0.1989694 -0.4304651), wk = 0.0029762 k( 243) = ( 0.5384007 0.2104309 -0.4304651), wk = 0.0029762 k( 244) = ( 0.5320006 0.2218925 -0.4304651), wk = 0.0029762 k( 245) = ( 0.5256005 0.2333540 -0.4304651), wk = 0.0029762 k( 246) = ( 0.5192004 0.2448155 -0.4304651), wk = 0.0029762 k( 247) = ( 0.5128002 0.2562770 -0.4304651), wk = 0.0029762 k( 248) = ( 0.5064001 0.2677386 -0.4304651), wk = 0.0029762 k( 249) = ( 0.5000000 0.2792001 -0.4304651), wk = 0.0029762 k( 250) = ( 0.5000000 0.2792001 -0.4304651), wk = 0.0029762 k( 251) = ( 0.5071112 0.2831710 -0.4196296), wk = 0.0029762 k( 252) = ( 0.5142225 0.2871419 -0.4087941), wk = 0.0029762 k( 253) = ( 0.5213337 0.2911129 -0.3979586), wk = 0.0029762 k( 254) = ( 0.5284450 0.2950838 -0.3871231), wk = 0.0029762 k( 255) = ( 0.5355562 0.2990547 -0.3762877), wk = 0.0029762 k( 256) = ( 0.5426675 0.3030256 -0.3654522), wk = 0.0029762 k( 257) = ( 0.5497787 0.3069965 -0.3546167), wk = 0.0029762 k( 258) = ( 0.5568899 0.3109675 -0.3437812), wk = 0.0029762 k( 259) = ( 0.5640012 0.3149384 -0.3329457), wk = 0.0029762 k( 260) = ( 0.5711124 0.3189093 -0.3221102), wk = 0.0029762 k( 261) = ( 0.5782237 0.3228802 -0.3112747), wk = 0.0029762 k( 262) = ( 0.5853349 0.3268511 -0.3004392), wk = 0.0029762 k( 263) = ( 0.5924462 0.3308221 -0.2896037), wk = 0.0029762 k( 264) = ( 0.5995574 0.3347930 -0.2787682), wk = 0.0029762 k( 265) = ( 0.6066687 0.3387639 -0.2679327), wk = 0.0029762 k( 266) = ( 0.6137799 0.3427348 -0.2570972), wk = 0.0029762 k( 267) = ( 0.6208911 0.3467057 -0.2462617), wk = 0.0029762 k( 268) = ( 0.6280024 0.3506767 -0.2354262), wk = 0.0029762 k( 269) = ( 0.6280024 0.3506767 -0.2354262), wk = 0.0029762 k( 270) = ( 0.6242376 0.3485744 -0.2227655), wk = 0.0029762 k( 271) = ( 0.6204728 0.3464722 -0.2101047), wk = 0.0029762 k( 272) = ( 0.6167080 0.3443699 -0.1974440), wk = 0.0029762 k( 273) = ( 0.6129433 0.3422676 -0.1847833), wk = 0.0029762 k( 274) = ( 0.6091785 0.3401654 -0.1721225), wk = 0.0029762 k( 275) = ( 0.6054137 0.3380631 -0.1594618), wk = 0.0029762 k( 276) = ( 0.6016489 0.3359609 -0.1468010), wk = 0.0029762 k( 277) = ( 0.5978842 0.3338586 -0.1341403), wk = 0.0029762 k( 278) = ( 0.5941194 0.3317564 -0.1214796), wk = 0.0029762 k( 279) = ( 0.5903546 0.3296541 -0.1088188), wk = 0.0029762 k( 280) = ( 0.5865898 0.3275519 -0.0961581), wk = 0.0029762 k( 281) = ( 0.5828251 0.3254496 -0.0834973), wk = 0.0029762 k( 282) = ( 0.5790603 0.3233474 -0.0708366), wk = 0.0029762 k( 283) = ( 0.5752955 0.3212451 -0.0581759), wk = 0.0029762 k( 284) = ( 0.5715307 0.3191429 -0.0455151), wk = 0.0029762 k( 285) = ( 0.5677660 0.3170406 -0.0328544), wk = 0.0029762 k( 286) = ( 0.5640012 0.3149384 -0.0201937), wk = 0.0029762 k( 287) = ( 0.5602364 0.3128361 -0.0075329), wk = 0.0029762 k( 288) = ( 0.5564716 0.3107339 0.0051278), wk = 0.0029762 k( 289) = ( 0.5527069 0.3086316 0.0177886), wk = 0.0029762 k( 290) = ( 0.5489421 0.3065294 0.0304493), wk = 0.0029762 k( 291) = ( 0.5451773 0.3044271 0.0431100), wk = 0.0029762 k( 292) = ( 0.5414125 0.3023249 0.0557708), wk = 0.0029762 k( 293) = ( 0.5376478 0.3002226 0.0684315), wk = 0.0029762 k( 294) = ( 0.5338830 0.2981204 0.0810923), wk = 0.0029762 k( 295) = ( 0.5301182 0.2960181 0.0937530), wk = 0.0029762 k( 296) = ( 0.5263534 0.2939159 0.1064137), wk = 0.0029762 k( 297) = ( 0.5225886 0.2918136 0.1190745), wk = 0.0029762 k( 298) = ( 0.5188239 0.2897114 0.1317352), wk = 0.0029762 k( 299) = ( 0.5150591 0.2876091 0.1443960), wk = 0.0029762 k( 300) = ( 0.5112943 0.2855069 0.1570567), wk = 0.0029762 k( 301) = ( 0.5075295 0.2834046 0.1697174), wk = 0.0029762 k( 302) = ( 0.5037648 0.2813024 0.1823782), wk = 0.0029762 k( 303) = ( 0.5000000 0.2792001 0.1950389), wk = 0.0029762 k( 304) = ( 0.5000000 -0.3081075 -0.2152326), wk = 0.0029762 k( 305) = ( 0.5080001 -0.2993825 -0.2091376), wk = 0.0029762 k( 306) = ( 0.5160003 -0.2906575 -0.2030426), wk = 0.0029762 k( 307) = ( 0.5240004 -0.2819325 -0.1969477), wk = 0.0029762 k( 308) = ( 0.5320006 -0.2732075 -0.1908527), wk = 0.0029762 k( 309) = ( 0.5400007 -0.2644825 -0.1847577), wk = 0.0029762 k( 310) = ( 0.5480009 -0.2557575 -0.1786628), wk = 0.0029762 k( 311) = ( 0.5560010 -0.2470325 -0.1725678), wk = 0.0029762 k( 312) = ( 0.5640012 -0.2383075 -0.1664728), wk = 0.0029762 k( 313) = ( 0.5720013 -0.2295825 -0.1603779), wk = 0.0029762 k( 314) = ( 0.5800015 -0.2208575 -0.1542829), wk = 0.0029762 k( 315) = ( 0.5880016 -0.2121325 -0.1481879), wk = 0.0029762 k( 316) = ( 0.5960018 -0.2034075 -0.1420930), wk = 0.0029762 k( 317) = ( 0.6040019 -0.1946825 -0.1359980), wk = 0.0029762 k( 318) = ( 0.6120021 -0.1859575 -0.1299030), wk = 0.0029762 k( 319) = ( 0.6200022 -0.1772325 -0.1238081), wk = 0.0029762 k( 320) = ( 0.6280024 -0.1685075 -0.1177131), wk = 0.0029762 k( 321) = ( 0.6360025 -0.1597825 -0.1116181), wk = 0.0029762 k( 322) = ( 0.6440027 -0.1510575 -0.1055232), wk = 0.0029762 k( 323) = ( 0.6520028 -0.1423325 -0.0994282), wk = 0.0029762 k( 324) = ( 0.6600030 -0.1336074 -0.0933332), wk = 0.0029762 k( 325) = ( 0.6680031 -0.1248825 -0.0872383), wk = 0.0029762 k( 326) = ( 0.6760033 -0.1161574 -0.0811433), wk = 0.0029762 k( 327) = ( 0.6840034 -0.1074324 -0.0750483), wk = 0.0029762 k( 328) = ( 0.6920036 -0.0987074 -0.0689534), wk = 0.0029762 k( 329) = ( 0.7000037 -0.0899824 -0.0628584), wk = 0.0029762 k( 330) = ( 0.7080039 -0.0812574 -0.0567635), wk = 0.0029762 k( 331) = ( 0.7160040 -0.0725324 -0.0506685), wk = 0.0029762 k( 332) = ( 0.7240042 -0.0638074 -0.0445735), wk = 0.0029762 k( 333) = ( 0.7320043 -0.0550824 -0.0384786), wk = 0.0029762 k( 334) = ( 0.7400045 -0.0463574 -0.0323836), wk = 0.0029762 k( 335) = ( 0.7480046 -0.0376324 -0.0262886), wk = 0.0029762 k( 336) = ( 0.7560048 -0.0289074 -0.0201937), wk = 0.0029762 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029762 k( 2) = ( 0.0108696 0.0000000 0.0000000), wk = 0.0029762 k( 3) = ( 0.0217391 0.0000000 0.0000000), wk = 0.0029762 k( 4) = ( 0.0326087 0.0000000 0.0000000), wk = 0.0029762 k( 5) = ( 0.0434783 0.0000000 0.0000000), wk = 0.0029762 k( 6) = ( 0.0543478 0.0000000 -0.0000000), wk = 0.0029762 k( 7) = ( 0.0652174 0.0000000 0.0000000), wk = 0.0029762 k( 8) = ( 0.0760870 0.0000000 0.0000000), wk = 0.0029762 k( 9) = ( 0.0869565 0.0000000 0.0000000), wk = 0.0029762 k( 10) = ( 0.0978261 0.0000000 -0.0000000), wk = 0.0029762 k( 11) = ( 0.1086957 0.0000000 0.0000000), wk = 0.0029762 k( 12) = ( 0.1195652 0.0000000 -0.0000000), wk = 0.0029762 k( 13) = ( 0.1304348 0.0000000 0.0000000), wk = 0.0029762 k( 14) = ( 0.1413043 0.0000000 0.0000000), wk = 0.0029762 k( 15) = ( 0.1521739 0.0000000 -0.0000000), wk = 0.0029762 k( 16) = ( 0.1630435 0.0000000 0.0000000), wk = 0.0029762 k( 17) = ( 0.1739130 0.0000000 0.0000000), wk = 0.0029762 k( 18) = ( 0.1847826 -0.0000000 -0.0000000), wk = 0.0029762 k( 19) = ( 0.1956522 0.0000000 0.0000000), wk = 0.0029762 k( 20) = ( 0.2065217 -0.0000000 -0.0000000), wk = 0.0029762 k( 21) = ( 0.2173913 0.0000000 0.0000000), wk = 0.0029762 k( 22) = ( 0.2282609 0.0000000 0.0000000), wk = 0.0029762 k( 23) = ( 0.2391304 0.0000000 0.0000000), wk = 0.0029762 k( 24) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0029762 k( 25) = ( 0.2608696 -0.0000000 -0.0000000), wk = 0.0029762 k( 26) = ( 0.2717391 -0.0000000 0.0000000), wk = 0.0029762 k( 27) = ( 0.2826087 0.0000000 0.0000000), wk = 0.0029762 k( 28) = ( 0.2934783 0.0000000 -0.0000000), wk = 0.0029762 k( 29) = ( 0.3043478 0.0000000 0.0000000), wk = 0.0029762 k( 30) = ( 0.3152174 -0.0000000 -0.0000000), wk = 0.0029762 k( 31) = ( 0.3260870 0.0000000 0.0000000), wk = 0.0029762 k( 32) = ( 0.3369565 0.0000000 0.0000000), wk = 0.0029762 k( 33) = ( 0.3478261 0.0000000 0.0000000), wk = 0.0029762 k( 34) = ( 0.3586956 0.0000000 0.0000000), wk = 0.0029762 k( 35) = ( 0.3695652 -0.0000000 -0.0000000), wk = 0.0029762 k( 36) = ( 0.3804348 0.0000000 0.0000000), wk = 0.0029762 k( 37) = ( 0.3913044 0.0000000 -0.0000000), wk = 0.0029762 k( 38) = ( 0.4021739 0.0000000 0.0000000), wk = 0.0029762 k( 39) = ( 0.4130435 -0.0000000 -0.0000000), wk = 0.0029762 k( 40) = ( 0.4239130 0.0000000 0.0000000), wk = 0.0029762 k( 41) = ( 0.4347826 0.0000000 0.0000000), wk = 0.0029762 k( 42) = ( 0.4456522 0.0000000 -0.0000000), wk = 0.0029762 k( 43) = ( 0.4565217 0.0000000 0.0000000), wk = 0.0029762 k( 44) = ( 0.4673913 0.0000000 0.0000000), wk = 0.0029762 k( 45) = ( 0.4782609 0.0000000 0.0000000), wk = 0.0029762 k( 46) = ( 0.4891304 0.0000000 0.0000000), wk = 0.0029762 k( 47) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0029762 k( 48) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0029762 k( 49) = ( 0.5000000 0.0065945 -0.0065945), wk = 0.0029762 k( 50) = ( 0.5000000 0.0131889 -0.0131889), wk = 0.0029762 k( 51) = ( 0.5000000 0.0197834 -0.0197834), wk = 0.0029762 k( 52) = ( 0.5000000 0.0263779 -0.0263779), wk = 0.0029762 k( 53) = ( 0.5000000 0.0329723 -0.0329723), wk = 0.0029762 k( 54) = ( 0.5000000 0.0395668 -0.0395668), wk = 0.0029762 k( 55) = ( 0.5000000 0.0461613 -0.0461613), wk = 0.0029762 k( 56) = ( 0.5000000 0.0527557 -0.0527557), wk = 0.0029762 k( 57) = ( 0.5000000 0.0593502 -0.0593502), wk = 0.0029762 k( 58) = ( 0.5000000 0.0659447 -0.0659447), wk = 0.0029762 k( 59) = ( 0.5000000 0.0725391 -0.0725391), wk = 0.0029762 k( 60) = ( 0.5000000 0.0791336 -0.0791336), wk = 0.0029762 k( 61) = ( 0.5000000 0.0857281 -0.0857281), wk = 0.0029762 k( 62) = ( 0.5000000 0.0923225 -0.0923225), wk = 0.0029762 k( 63) = ( 0.5000000 0.0989170 -0.0989170), wk = 0.0029762 k( 64) = ( 0.5000000 0.1055115 -0.1055115), wk = 0.0029762 k( 65) = ( 0.5000000 0.1121059 -0.1121059), wk = 0.0029762 k( 66) = ( 0.5000000 0.1187004 -0.1187004), wk = 0.0029762 k( 67) = ( 0.5000000 0.1252949 -0.1252949), wk = 0.0029762 k( 68) = ( 0.5000000 0.1318893 -0.1318893), wk = 0.0029762 k( 69) = ( 0.5000000 0.1384838 -0.1384838), wk = 0.0029762 k( 70) = ( 0.5000000 0.1450783 -0.1450783), wk = 0.0029762 k( 71) = ( 0.5000000 0.1516727 -0.1516727), wk = 0.0029762 k( 72) = ( 0.5000000 0.1582672 -0.1582672), wk = 0.0029762 k( 73) = ( 0.5000000 0.1648616 -0.1648617), wk = 0.0029762 k( 74) = ( 0.5000000 0.1714561 -0.1714561), wk = 0.0029762 k( 75) = ( 0.5000000 0.1780506 -0.1780506), wk = 0.0029762 k( 76) = ( 0.5000000 0.1846450 -0.1846450), wk = 0.0029762 k( 77) = ( 0.5000000 0.1912395 -0.1912395), wk = 0.0029762 k( 78) = ( 0.5000000 0.1978340 -0.1978340), wk = 0.0029762 k( 79) = ( 0.5000000 0.2044284 -0.2044284), wk = 0.0029762 k( 80) = ( 0.5000000 0.2110229 -0.2110229), wk = 0.0029762 k( 81) = ( 0.5000000 0.2176174 -0.2176174), wk = 0.0029762 k( 82) = ( 0.5000000 0.2242118 -0.2242119), wk = 0.0029762 k( 83) = ( 0.5000000 0.2308063 -0.2308063), wk = 0.0029762 k( 84) = ( 0.5000000 0.2374008 -0.2374008), wk = 0.0029762 k( 85) = ( 0.5000000 0.2439952 -0.2439953), wk = 0.0029762 k( 86) = ( 0.7560048 0.5000000 0.2439953), wk = 0.0029762 k( 87) = ( 0.7494405 0.5000000 0.2505595), wk = 0.0029762 k( 88) = ( 0.7428763 0.5000000 0.2571237), wk = 0.0029762 k( 89) = ( 0.7363121 0.5000000 0.2636879), wk = 0.0029762 k( 90) = ( 0.7297478 0.5000000 0.2702522), wk = 0.0029762 k( 91) = ( 0.7231836 0.5000000 0.2768164), wk = 0.0029762 k( 92) = ( 0.7166194 0.5000000 0.2833806), wk = 0.0029762 k( 93) = ( 0.7100552 0.5000000 0.2899448), wk = 0.0029762 k( 94) = ( 0.7034910 0.5000000 0.2965090), wk = 0.0029762 k( 95) = ( 0.6969267 0.5000000 0.3030733), wk = 0.0029762 k( 96) = ( 0.6903625 0.5000000 0.3096375), wk = 0.0029762 k( 97) = ( 0.6837983 0.5000000 0.3162017), wk = 0.0029762 k( 98) = ( 0.6772341 0.5000000 0.3227659), wk = 0.0029762 k( 99) = ( 0.6706698 0.5000000 0.3293302), wk = 0.0029762 k( 100) = ( 0.6641056 0.5000000 0.3358944), wk = 0.0029762 k( 101) = ( 0.6575414 0.5000000 0.3424586), wk = 0.0029762 k( 102) = ( 0.6509772 0.5000000 0.3490228), wk = 0.0029762 k( 103) = ( 0.6444129 0.5000000 0.3555871), wk = 0.0029762 k( 104) = ( 0.6378487 0.5000000 0.3621513), wk = 0.0029762 k( 105) = ( 0.6312845 0.5000000 0.3687155), wk = 0.0029762 k( 106) = ( 0.6247203 0.5000000 0.3752797), wk = 0.0029762 k( 107) = ( 0.6181560 0.5000000 0.3818440), wk = 0.0029762 k( 108) = ( 0.6115918 0.5000000 0.3884082), wk = 0.0029762 k( 109) = ( 0.6050276 0.5000000 0.3949724), wk = 0.0029762 k( 110) = ( 0.5984634 0.5000000 0.4015366), wk = 0.0029762 k( 111) = ( 0.5918991 0.5000000 0.4081009), wk = 0.0029762 k( 112) = ( 0.5853349 0.5000000 0.4146651), wk = 0.0029762 k( 113) = ( 0.5787707 0.5000000 0.4212293), wk = 0.0029762 k( 114) = ( 0.5722065 0.5000000 0.4277935), wk = 0.0029762 k( 115) = ( 0.5656422 0.5000000 0.4343578), wk = 0.0029762 k( 116) = ( 0.5590780 0.5000000 0.4409220), wk = 0.0029762 k( 117) = ( 0.5525138 0.5000000 0.4474862), wk = 0.0029762 k( 118) = ( 0.5459496 0.5000000 0.4540504), wk = 0.0029762 k( 119) = ( 0.5393853 0.5000000 0.4606146), wk = 0.0029762 k( 120) = ( 0.5328211 0.5000000 0.4671789), wk = 0.0029762 k( 121) = ( 0.5262569 0.5000000 0.4737431), wk = 0.0029762 k( 122) = ( 0.5196927 0.5000000 0.4803073), wk = 0.0029762 k( 123) = ( 0.5131284 0.5000000 0.4868715), wk = 0.0029762 k( 124) = ( 0.5065642 0.5000000 0.4934358), wk = 0.0029762 k( 125) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029762 k( 126) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029762 k( 127) = ( 0.4888889 0.4888889 0.4888889), wk = 0.0029762 k( 128) = ( 0.4777778 0.4777778 0.4777778), wk = 0.0029762 k( 129) = ( 0.4666667 0.4666667 0.4666667), wk = 0.0029762 k( 130) = ( 0.4555556 0.4555556 0.4555556), wk = 0.0029762 k( 131) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0029762 k( 132) = ( 0.4333333 0.4333333 0.4333333), wk = 0.0029762 k( 133) = ( 0.4222222 0.4222222 0.4222222), wk = 0.0029762 k( 134) = ( 0.4111111 0.4111111 0.4111111), wk = 0.0029762 k( 135) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0029762 k( 136) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0029762 k( 137) = ( 0.3777778 0.3777778 0.3777778), wk = 0.0029762 k( 138) = ( 0.3666667 0.3666667 0.3666667), wk = 0.0029762 k( 139) = ( 0.3555556 0.3555556 0.3555556), wk = 0.0029762 k( 140) = ( 0.3444444 0.3444444 0.3444444), wk = 0.0029762 k( 141) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0029762 k( 142) = ( 0.3222222 0.3222222 0.3222222), wk = 0.0029762 k( 143) = ( 0.3111111 0.3111111 0.3111111), wk = 0.0029762 k( 144) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0029762 k( 145) = ( 0.2888889 0.2888889 0.2888889), wk = 0.0029762 k( 146) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0029762 k( 147) = ( 0.2666667 0.2666667 0.2666667), wk = 0.0029762 k( 148) = ( 0.2555556 0.2555556 0.2555556), wk = 0.0029762 k( 149) = ( 0.2444444 0.2444444 0.2444444), wk = 0.0029762 k( 150) = ( 0.2333333 0.2333333 0.2333333), wk = 0.0029762 k( 151) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0029762 k( 152) = ( 0.2111111 0.2111111 0.2111111), wk = 0.0029762 k( 153) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0029762 k( 154) = ( 0.1888889 0.1888889 0.1888889), wk = 0.0029762 k( 155) = ( 0.1777778 0.1777778 0.1777778), wk = 0.0029762 k( 156) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0029762 k( 157) = ( 0.1555556 0.1555556 0.1555556), wk = 0.0029762 k( 158) = ( 0.1444444 0.1444444 0.1444444), wk = 0.0029762 k( 159) = ( 0.1333333 0.1333333 0.1333333), wk = 0.0029762 k( 160) = ( 0.1222222 0.1222222 0.1222222), wk = 0.0029762 k( 161) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0029762 k( 162) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0029762 k( 163) = ( 0.0888889 0.0888889 0.0888889), wk = 0.0029762 k( 164) = ( 0.0777778 0.0777778 0.0777778), wk = 0.0029762 k( 165) = ( 0.0666667 0.0666667 0.0666667), wk = 0.0029762 k( 166) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0029762 k( 167) = ( 0.0444444 0.0444444 0.0444444), wk = 0.0029762 k( 168) = ( 0.0333333 0.0333333 0.0333333), wk = 0.0029762 k( 169) = ( 0.0222222 0.0222222 0.0222222), wk = 0.0029762 k( 170) = ( 0.0111111 0.0111111 0.0111111), wk = 0.0029762 k( 171) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029762 k( 172) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029762 k( 173) = ( 0.0066428 0.0000000 -0.0066428), wk = 0.0029762 k( 174) = ( 0.0132856 0.0000000 -0.0132856), wk = 0.0029762 k( 175) = ( 0.0199284 0.0000000 -0.0199284), wk = 0.0029762 k( 176) = ( 0.0265713 0.0000000 -0.0265713), wk = 0.0029762 k( 177) = ( 0.0332141 0.0000000 -0.0332141), wk = 0.0029762 k( 178) = ( 0.0398569 0.0000000 -0.0398569), wk = 0.0029762 k( 179) = ( 0.0464997 0.0000000 -0.0464997), wk = 0.0029762 k( 180) = ( 0.0531425 0.0000000 -0.0531425), wk = 0.0029762 k( 181) = ( 0.0597853 0.0000000 -0.0597853), wk = 0.0029762 k( 182) = ( 0.0664282 0.0000000 -0.0664282), wk = 0.0029762 k( 183) = ( 0.0730710 0.0000000 -0.0730710), wk = 0.0029762 k( 184) = ( 0.0797138 0.0000000 -0.0797138), wk = 0.0029762 k( 185) = ( 0.0863566 0.0000000 -0.0863566), wk = 0.0029762 k( 186) = ( 0.0929994 0.0000000 -0.0929994), wk = 0.0029762 k( 187) = ( 0.0996422 0.0000000 -0.0996422), wk = 0.0029762 k( 188) = ( 0.1062850 0.0000000 -0.1062850), wk = 0.0029762 k( 189) = ( 0.1129278 -0.0000000 -0.1129278), wk = 0.0029762 k( 190) = ( 0.1195707 0.0000000 -0.1195707), wk = 0.0029762 k( 191) = ( 0.1262135 0.0000000 -0.1262135), wk = 0.0029762 k( 192) = ( 0.1328563 0.0000000 -0.1328563), wk = 0.0029762 k( 193) = ( 0.1394991 0.0000000 -0.1394991), wk = 0.0029762 k( 194) = ( 0.1461419 0.0000000 -0.1461419), wk = 0.0029762 k( 195) = ( 0.1527847 0.0000000 -0.1527847), wk = 0.0029762 k( 196) = ( 0.1594276 0.0000000 -0.1594275), wk = 0.0029762 k( 197) = ( 0.1660704 0.0000000 -0.1660704), wk = 0.0029762 k( 198) = ( 0.1727132 0.0000000 -0.1727132), wk = 0.0029762 k( 199) = ( 0.1793560 0.0000000 -0.1793560), wk = 0.0029762 k( 200) = ( 0.1859988 0.0000000 -0.1859988), wk = 0.0029762 k( 201) = ( 0.1926416 0.0000000 -0.1926416), wk = 0.0029762 k( 202) = ( 0.1992844 0.0000000 -0.1992844), wk = 0.0029762 k( 203) = ( 0.2059273 0.0000000 -0.2059273), wk = 0.0029762 k( 204) = ( 0.2125701 -0.0000000 -0.2125701), wk = 0.0029762 k( 205) = ( 0.2192129 0.0000000 -0.2192129), wk = 0.0029762 k( 206) = ( 0.2258557 -0.0000000 -0.2258557), wk = 0.0029762 k( 207) = ( 0.2324985 0.0000000 -0.2324985), wk = 0.0029762 k( 208) = ( 0.2391413 0.0000000 -0.2391413), wk = 0.0029762 k( 209) = ( 0.2457841 0.0000000 -0.2457841), wk = 0.0029762 k( 210) = ( 0.2524270 0.0000000 -0.2524270), wk = 0.0029762 k( 211) = ( 0.2590698 0.0000000 -0.2590698), wk = 0.0029762 k( 212) = ( 0.2657126 0.0000000 -0.2657126), wk = 0.0029762 k( 213) = ( 0.2723554 0.0000000 -0.2723554), wk = 0.0029762 k( 214) = ( 0.2789982 0.0000000 -0.2789982), wk = 0.0029762 k( 215) = ( 0.2856410 0.0000000 -0.2856410), wk = 0.0029762 k( 216) = ( 0.2922839 0.0000000 -0.2922839), wk = 0.0029762 k( 217) = ( 0.2989267 -0.0000000 -0.2989267), wk = 0.0029762 k( 218) = ( 0.3055695 0.0000000 -0.3055695), wk = 0.0029762 k( 219) = ( 0.3122123 -0.0000000 -0.3122123), wk = 0.0029762 k( 220) = ( 0.3188551 0.0000000 -0.3188551), wk = 0.0029762 k( 221) = ( 0.3254979 0.0000000 -0.3254979), wk = 0.0029762 k( 222) = ( 0.3321407 0.0000000 -0.3321407), wk = 0.0029762 k( 223) = ( 0.3387835 0.0000000 -0.3387835), wk = 0.0029762 k( 224) = ( 0.3454264 0.0000000 -0.3454264), wk = 0.0029762 k( 225) = ( 0.3520692 0.0000000 -0.3520692), wk = 0.0029762 k( 226) = ( 0.3587120 0.0000000 -0.3587120), wk = 0.0029762 k( 227) = ( 0.3653548 0.0000000 -0.3653548), wk = 0.0029762 k( 228) = ( 0.3719976 0.0000000 -0.3719976), wk = 0.0029762 k( 229) = ( 0.6280024 0.3719976 0.0000000), wk = 0.0029762 k( 230) = ( 0.6216023 0.3783977 0.0000000), wk = 0.0029762 k( 231) = ( 0.6152021 0.3847979 0.0000000), wk = 0.0029762 k( 232) = ( 0.6088020 0.3911980 -0.0000000), wk = 0.0029762 k( 233) = ( 0.6024019 0.3975981 0.0000000), wk = 0.0029762 k( 234) = ( 0.5960018 0.4039982 0.0000000), wk = 0.0029762 k( 235) = ( 0.5896017 0.4103983 0.0000000), wk = 0.0029762 k( 236) = ( 0.5832015 0.4167985 -0.0000000), wk = 0.0029762 k( 237) = ( 0.5768014 0.4231986 0.0000000), wk = 0.0029762 k( 238) = ( 0.5704013 0.4295987 0.0000000), wk = 0.0029762 k( 239) = ( 0.5640012 0.4359988 -0.0000000), wk = 0.0029762 k( 240) = ( 0.5576011 0.4423989 0.0000000), wk = 0.0029762 k( 241) = ( 0.5512010 0.4487990 0.0000000), wk = 0.0029762 k( 242) = ( 0.5448008 0.4551992 -0.0000000), wk = 0.0029762 k( 243) = ( 0.5384007 0.4615993 0.0000000), wk = 0.0029762 k( 244) = ( 0.5320006 0.4679994 0.0000000), wk = 0.0029762 k( 245) = ( 0.5256005 0.4743995 0.0000000), wk = 0.0029762 k( 246) = ( 0.5192004 0.4807996 -0.0000000), wk = 0.0029762 k( 247) = ( 0.5128002 0.4871998 -0.0000000), wk = 0.0029762 k( 248) = ( 0.5064001 0.4935999 0.0000000), wk = 0.0029762 k( 249) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0029762 k( 250) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0029762 k( 251) = ( 0.5071112 0.5071112 0.0135553), wk = 0.0029762 k( 252) = ( 0.5142225 0.5142225 0.0271106), wk = 0.0029762 k( 253) = ( 0.5213337 0.5213337 0.0406659), wk = 0.0029762 k( 254) = ( 0.5284450 0.5284450 0.0542212), wk = 0.0029762 k( 255) = ( 0.5355562 0.5355562 0.0677765), wk = 0.0029762 k( 256) = ( 0.5426675 0.5426675 0.0813318), wk = 0.0029762 k( 257) = ( 0.5497787 0.5497787 0.0948870), wk = 0.0029762 k( 258) = ( 0.5568899 0.5568899 0.1084423), wk = 0.0029762 k( 259) = ( 0.5640012 0.5640012 0.1219976), wk = 0.0029762 k( 260) = ( 0.5711124 0.5711124 0.1355529), wk = 0.0029762 k( 261) = ( 0.5782237 0.5782237 0.1491082), wk = 0.0029762 k( 262) = ( 0.5853349 0.5853349 0.1626635), wk = 0.0029762 k( 263) = ( 0.5924462 0.5924462 0.1762188), wk = 0.0029762 k( 264) = ( 0.5995574 0.5995574 0.1897741), wk = 0.0029762 k( 265) = ( 0.6066687 0.6066687 0.2033294), wk = 0.0029762 k( 266) = ( 0.6137799 0.6137799 0.2168847), wk = 0.0029762 k( 267) = ( 0.6208911 0.6208911 0.2304400), wk = 0.0029762 k( 268) = ( 0.6280024 0.6280024 0.2439952), wk = 0.0029762 k( 269) = ( 0.6280024 0.6280024 0.2439952), wk = 0.0029762 k( 270) = ( 0.6242376 0.6242376 0.2515248), wk = 0.0029762 k( 271) = ( 0.6204728 0.6204728 0.2590543), wk = 0.0029762 k( 272) = ( 0.6167080 0.6167080 0.2665839), wk = 0.0029762 k( 273) = ( 0.6129433 0.6129433 0.2741135), wk = 0.0029762 k( 274) = ( 0.6091785 0.6091785 0.2816430), wk = 0.0029762 k( 275) = ( 0.6054137 0.6054137 0.2891726), wk = 0.0029762 k( 276) = ( 0.6016489 0.6016489 0.2967021), wk = 0.0029762 k( 277) = ( 0.5978842 0.5978842 0.3042317), wk = 0.0029762 k( 278) = ( 0.5941194 0.5941194 0.3117612), wk = 0.0029762 k( 279) = ( 0.5903546 0.5903546 0.3192908), wk = 0.0029762 k( 280) = ( 0.5865898 0.5865898 0.3268203), wk = 0.0029762 k( 281) = ( 0.5828251 0.5828251 0.3343499), wk = 0.0029762 k( 282) = ( 0.5790603 0.5790603 0.3418794), wk = 0.0029762 k( 283) = ( 0.5752955 0.5752955 0.3494090), wk = 0.0029762 k( 284) = ( 0.5715307 0.5715307 0.3569385), wk = 0.0029762 k( 285) = ( 0.5677660 0.5677660 0.3644681), wk = 0.0029762 k( 286) = ( 0.5640012 0.5640012 0.3719976), wk = 0.0029762 k( 287) = ( 0.5602364 0.5602364 0.3795272), wk = 0.0029762 k( 288) = ( 0.5564716 0.5564716 0.3870567), wk = 0.0029762 k( 289) = ( 0.5527069 0.5527069 0.3945863), wk = 0.0029762 k( 290) = ( 0.5489421 0.5489421 0.4021158), wk = 0.0029762 k( 291) = ( 0.5451773 0.5451773 0.4096454), wk = 0.0029762 k( 292) = ( 0.5414125 0.5414125 0.4171749), wk = 0.0029762 k( 293) = ( 0.5376478 0.5376478 0.4247045), wk = 0.0029762 k( 294) = ( 0.5338830 0.5338830 0.4322340), wk = 0.0029762 k( 295) = ( 0.5301182 0.5301182 0.4397636), wk = 0.0029762 k( 296) = ( 0.5263534 0.5263534 0.4472931), wk = 0.0029762 k( 297) = ( 0.5225886 0.5225886 0.4548227), wk = 0.0029762 k( 298) = ( 0.5188239 0.5188239 0.4623522), wk = 0.0029762 k( 299) = ( 0.5150591 0.5150591 0.4698818), wk = 0.0029762 k( 300) = ( 0.5112943 0.5112943 0.4774113), wk = 0.0029762 k( 301) = ( 0.5075295 0.5075295 0.4849409), wk = 0.0029762 k( 302) = ( 0.5037648 0.5037648 0.4924704), wk = 0.0029762 k( 303) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029762 k( 304) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0029762 k( 305) = ( 0.5080001 0.0116249 0.0116249), wk = 0.0029762 k( 306) = ( 0.5160003 0.0232499 0.0232498), wk = 0.0029762 k( 307) = ( 0.5240004 0.0348748 0.0348748), wk = 0.0029762 k( 308) = ( 0.5320006 0.0464997 0.0464997), wk = 0.0029762 k( 309) = ( 0.5400007 0.0581246 0.0581246), wk = 0.0029762 k( 310) = ( 0.5480009 0.0697495 0.0697495), wk = 0.0029762 k( 311) = ( 0.5560010 0.0813745 0.0813745), wk = 0.0029762 k( 312) = ( 0.5640012 0.0929994 0.0929994), wk = 0.0029762 k( 313) = ( 0.5720013 0.1046243 0.1046243), wk = 0.0029762 k( 314) = ( 0.5800015 0.1162493 0.1162493), wk = 0.0029762 k( 315) = ( 0.5880016 0.1278742 0.1278742), wk = 0.0029762 k( 316) = ( 0.5960018 0.1394991 0.1394991), wk = 0.0029762 k( 317) = ( 0.6040019 0.1511240 0.1511240), wk = 0.0029762 k( 318) = ( 0.6120021 0.1627490 0.1627490), wk = 0.0029762 k( 319) = ( 0.6200022 0.1743739 0.1743739), wk = 0.0029762 k( 320) = ( 0.6280024 0.1859988 0.1859988), wk = 0.0029762 k( 321) = ( 0.6360025 0.1976237 0.1976237), wk = 0.0029762 k( 322) = ( 0.6440027 0.2092487 0.2092487), wk = 0.0029762 k( 323) = ( 0.6520028 0.2208736 0.2208736), wk = 0.0029762 k( 324) = ( 0.6600030 0.2324985 0.2324985), wk = 0.0029762 k( 325) = ( 0.6680031 0.2441234 0.2441234), wk = 0.0029762 k( 326) = ( 0.6760033 0.2557484 0.2557484), wk = 0.0029762 k( 327) = ( 0.6840034 0.2673733 0.2673733), wk = 0.0029762 k( 328) = ( 0.6920036 0.2789982 0.2789982), wk = 0.0029762 k( 329) = ( 0.7000037 0.2906231 0.2906231), wk = 0.0029762 k( 330) = ( 0.7080039 0.3022481 0.3022481), wk = 0.0029762 k( 331) = ( 0.7160040 0.3138730 0.3138730), wk = 0.0029762 k( 332) = ( 0.7240042 0.3254979 0.3254979), wk = 0.0029762 k( 333) = ( 0.7320043 0.3371228 0.3371228), wk = 0.0029762 k( 334) = ( 0.7400045 0.3487478 0.3487478), wk = 0.0029762 k( 335) = ( 0.7480046 0.3603727 0.3603727), wk = 0.0029762 k( 336) = ( 0.7560048 0.3719976 0.3719976), wk = 0.0029762 Dense grid: 11367 G-vectors FFT dimensions: ( 32, 32, 32) Smooth grid: 8839 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 52, 18) NL pseudopotentials 0.02 Mb ( 26, 48) Each V/rho on FFT grid 0.02 Mb ( 1024) Each G-vector array 0.00 Mb ( 237) G-vector shells 0.00 Mb ( 205) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.06 Mb ( 52, 72) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.03 Mb ( 48, 2, 18) The potential is recalculated from file : ./GeTe.save/charge-density.dat Starting wfc are 16 randomized atomic wfcs + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 42.0 secs Computing kpt #: 2 total cpu time spent up to now is 42.3 secs Computing kpt #: 3 total cpu time spent up to now is 42.6 secs Computing kpt #: 4 total cpu time spent up to now is 42.9 secs Computing kpt #: 5 total cpu time spent up to now is 43.2 secs Computing kpt #: 6 total cpu time spent up to now is 43.5 secs Computing kpt #: 7 total cpu time spent up to now is 43.7 secs Computing kpt #: 8 total cpu time spent up to now is 44.0 secs Computing kpt #: 9 total cpu time spent up to now is 44.3 secs Computing kpt #: 10 total cpu time spent up to now is 44.6 secs Computing kpt #: 11 total cpu time spent up to now is 44.8 secs Computing kpt #: 12 total cpu time spent up to now is 45.1 secs Computing kpt #: 13 total cpu time spent up to now is 45.3 secs Computing kpt #: 14 total cpu time spent up to now is 45.5 secs Computing kpt #: 15 total cpu time spent up to now is 45.7 secs Computing kpt #: 16 total cpu time spent up to now is 45.9 secs Computing kpt #: 17 total cpu time spent up to now is 46.2 secs Computing kpt #: 18 total cpu time spent up to now is 46.3 secs Computing kpt #: 19 total cpu time spent up to now is 46.5 secs Computing kpt #: 20 total cpu time spent up to now is 46.7 secs Computing kpt #: 21 total cpu time spent up to now is 46.9 secs Computing kpt #: 22 total cpu time spent up to now is 47.1 secs Computing kpt #: 23 total cpu time spent up to now is 47.3 secs Computing kpt #: 24 total cpu time spent up to now is 47.5 secs Computing kpt #: 25 total cpu time spent up to now is 47.7 secs Computing kpt #: 26 total cpu time spent up to now is 47.9 secs Computing kpt #: 27 total cpu time spent up to now is 48.1 secs Computing kpt #: 28 total cpu time spent up to now is 48.3 secs Computing kpt #: 29 total cpu time spent up to now is 48.5 secs Computing kpt #: 30 total cpu time spent up to now is 48.7 secs Computing kpt #: 31 total cpu time spent up to now is 48.9 secs Computing kpt #: 32 total cpu time spent up to now is 49.1 secs Computing kpt #: 33 total cpu time spent up to now is 49.3 secs Computing kpt #: 34 total cpu time spent up to now is 49.5 secs Computing kpt #: 35 total cpu time spent up to now is 49.7 secs Computing kpt #: 36 total cpu time spent up to now is 49.9 secs Computing kpt #: 37 total cpu time spent up to now is 50.1 secs Computing kpt #: 38 total cpu time spent up to now is 50.3 secs Computing kpt #: 39 total cpu time spent up to now is 50.5 secs Computing kpt #: 40 total cpu time spent up to now is 50.6 secs Computing kpt #: 41 total cpu time spent up to now is 50.8 secs Computing kpt #: 42 total cpu time spent up to now is 51.0 secs Computing kpt #: 43 total cpu time spent up to now is 51.2 secs Computing kpt #: 44 total cpu time spent up to now is 51.4 secs Computing kpt #: 45 total cpu time spent up to now is 51.6 secs Computing kpt #: 46 total cpu time spent up to now is 51.9 secs Computing kpt #: 47 total cpu time spent up to now is 52.1 secs Computing kpt #: 48 total cpu time spent up to now is 52.3 secs Computing kpt #: 49 total cpu time spent up to now is 52.5 secs Computing kpt #: 50 total cpu time spent up to now is 52.7 secs Computing kpt #: 51 total cpu time spent up to now is 53.0 secs Computing kpt #: 52 total cpu time spent up to now is 53.2 secs Computing kpt #: 53 total cpu time spent up to now is 53.4 secs Computing kpt #: 54 total cpu time spent up to now is 53.7 secs Computing kpt #: 55 total cpu time spent up to now is 54.1 secs Computing kpt #: 56 total cpu time spent up to now is 54.4 secs Computing kpt #: 57 total cpu time spent up to now is 54.6 secs Computing kpt #: 58 total cpu time spent up to now is 54.9 secs Computing kpt #: 59 total cpu time spent up to now is 55.1 secs Computing kpt #: 60 total cpu time spent up to now is 55.3 secs Computing kpt #: 61 total cpu time spent up to now is 55.5 secs Computing kpt #: 62 total cpu time spent up to now is 55.7 secs Computing kpt #: 63 total cpu time spent up to now is 57.0 secs Computing kpt #: 64 total cpu time spent up to now is 57.5 secs Computing kpt #: 65 total cpu time spent up to now is 57.9 secs Computing kpt #: 66 total cpu time spent up to now is 58.2 secs Computing kpt #: 67 total cpu time spent up to now is 58.7 secs Computing kpt #: 68 total cpu time spent up to now is 59.0 secs Computing kpt #: 69 total cpu time spent up to now is 59.3 secs Computing kpt #: 70 total cpu time spent up to now is 59.5 secs Computing kpt #: 71 total cpu time spent up to now is 59.7 secs Computing kpt #: 72 total cpu time spent up to now is 59.9 secs Computing kpt #: 73 total cpu time spent up to now is 60.3 secs Computing kpt #: 74 total cpu time spent up to now is 60.5 secs Computing kpt #: 75 total cpu time spent up to now is 60.7 secs Computing kpt #: 76 total cpu time spent up to now is 60.9 secs Computing kpt #: 77 total cpu time spent up to now is 61.2 secs Computing kpt #: 78 total cpu time spent up to now is 61.5 secs Computing kpt #: 79 total cpu time spent up to now is 61.8 secs Computing kpt #: 80 total cpu time spent up to now is 62.3 secs Computing kpt #: 81 total cpu time spent up to now is 62.5 secs Computing kpt #: 82 total cpu time spent up to now is 62.7 secs Computing kpt #: 83 total cpu time spent up to now is 63.0 secs Computing kpt #: 84 total cpu time spent up to now is 63.3 secs Computing kpt #: 85 total cpu time spent up to now is 63.5 secs Computing kpt #: 86 total cpu time spent up to now is 64.1 secs Computing kpt #: 87 total cpu time spent up to now is 64.3 secs Computing kpt #: 88 total cpu time spent up to now is 64.6 secs Computing kpt #: 89 total cpu time spent up to now is 65.1 secs Computing kpt #: 90 total cpu time spent up to now is 65.3 secs Computing kpt #: 91 total cpu time spent up to now is 65.5 secs Computing kpt #: 92 total cpu time spent up to now is 66.0 secs Computing kpt #: 93 total cpu time spent up to now is 66.3 secs Computing kpt #: 94 total cpu time spent up to now is 66.6 secs Computing kpt #: 95 total cpu time spent up to now is 66.9 secs Computing kpt #: 96 total cpu time spent up to now is 67.4 secs Computing kpt #: 97 total cpu time spent up to now is 67.7 secs Computing kpt #: 98 total cpu time spent up to now is 68.8 secs Computing kpt #: 99 total cpu time spent up to now is 69.0 secs Computing kpt #: 100 total cpu time spent up to now is 69.2 secs Computing kpt #: 101 total cpu time spent up to now is 69.4 secs Computing kpt #: 102 total cpu time spent up to now is 69.6 secs Computing kpt #: 103 total cpu time spent up to now is 69.8 secs Computing kpt #: 104 total cpu time spent up to now is 70.0 secs Computing kpt #: 105 total cpu time spent up to now is 70.2 secs Computing kpt #: 106 total cpu time spent up to now is 70.3 secs Computing kpt #: 107 total cpu time spent up to now is 70.5 secs Computing kpt #: 108 total cpu time spent up to now is 70.7 secs Computing kpt #: 109 total cpu time spent up to now is 70.9 secs Computing kpt #: 110 total cpu time spent up to now is 71.1 secs Computing kpt #: 111 total cpu time spent up to now is 71.3 secs Computing kpt #: 112 total cpu time spent up to now is 71.5 secs Computing kpt #: 113 total cpu time spent up to now is 71.7 secs Computing kpt #: 114 total cpu time spent up to now is 72.0 secs Computing kpt #: 115 total cpu time spent up to now is 72.2 secs Computing kpt #: 116 total cpu time spent up to now is 72.6 secs Computing kpt #: 117 total cpu time spent up to now is 73.0 secs Computing kpt #: 118 total cpu time spent up to now is 73.8 secs Computing kpt #: 119 total cpu time spent up to now is 74.3 secs Computing kpt #: 120 total cpu time spent up to now is 74.6 secs Computing kpt #: 121 total cpu time spent up to now is 75.0 secs Computing kpt #: 122 total cpu time spent up to now is 75.5 secs Computing kpt #: 123 total cpu time spent up to now is 75.7 secs Computing kpt #: 124 total cpu time spent up to now is 76.1 secs Computing kpt #: 125 total cpu time spent up to now is 76.7 secs Computing kpt #: 126 total cpu time spent up to now is 77.0 secs Computing kpt #: 127 total cpu time spent up to now is 78.7 secs Computing kpt #: 128 total cpu time spent up to now is 79.0 secs Computing kpt #: 129 total cpu time spent up to now is 79.3 secs Computing kpt #: 130 total cpu time spent up to now is 79.6 secs Computing kpt #: 131 total cpu time spent up to now is 80.2 secs Computing kpt #: 132 total cpu time spent up to now is 80.7 secs Computing kpt #: 133 total cpu time spent up to now is 81.3 secs Computing kpt #: 134 total cpu time spent up to now is 81.9 secs Computing kpt #: 135 total cpu time spent up to now is 82.1 secs Computing kpt #: 136 total cpu time spent up to now is 82.4 secs Computing kpt #: 137 total cpu time spent up to now is 82.7 secs Computing kpt #: 138 total cpu time spent up to now is 83.3 secs Computing kpt #: 139 total cpu time spent up to now is 83.7 secs Computing kpt #: 140 total cpu time spent up to now is 84.3 secs Computing kpt #: 141 total cpu time spent up to now is 85.1 secs Computing kpt #: 142 total cpu time spent up to now is 85.3 secs Computing kpt #: 143 total cpu time spent up to now is 85.9 secs Computing kpt #: 144 total cpu time spent up to now is 86.2 secs Computing kpt #: 145 total cpu time spent up to now is 86.5 secs Computing kpt #: 146 total cpu time spent up to now is 86.7 secs Computing kpt #: 147 total cpu time spent up to now is 86.9 secs Computing kpt #: 148 total cpu time spent up to now is 87.5 secs Computing kpt #: 149 total cpu time spent up to now is 88.0 secs Computing kpt #: 150 total cpu time spent up to now is 88.2 secs Computing kpt #: 151 total cpu time spent up to now is 88.5 secs Computing kpt #: 152 total cpu time spent up to now is 88.7 secs Computing kpt #: 153 total cpu time spent up to now is 88.9 secs Computing kpt #: 154 total cpu time spent up to now is 89.1 secs Computing kpt #: 155 total cpu time spent up to now is 89.3 secs Computing kpt #: 156 total cpu time spent up to now is 89.5 secs Computing kpt #: 157 total cpu time spent up to now is 89.7 secs Computing kpt #: 158 total cpu time spent up to now is 89.9 secs Computing kpt #: 159 total cpu time spent up to now is 90.2 secs Computing kpt #: 160 total cpu time spent up to now is 90.4 secs Computing kpt #: 161 total cpu time spent up to now is 90.6 secs Computing kpt #: 162 total cpu time spent up to now is 90.8 secs Computing kpt #: 163 total cpu time spent up to now is 91.4 secs Computing kpt #: 164 total cpu time spent up to now is 91.6 secs Computing kpt #: 165 total cpu time spent up to now is 91.9 secs Computing kpt #: 166 total cpu time spent up to now is 92.3 secs Computing kpt #: 167 total cpu time spent up to now is 92.5 secs Computing kpt #: 168 total cpu time spent up to now is 92.9 secs Computing kpt #: 169 total cpu time spent up to now is 93.3 secs Computing kpt #: 170 total cpu time spent up to now is 93.8 secs Computing kpt #: 171 total cpu time spent up to now is 94.3 secs Computing kpt #: 172 total cpu time spent up to now is 94.8 secs Computing kpt #: 173 total cpu time spent up to now is 95.5 secs Computing kpt #: 174 total cpu time spent up to now is 95.9 secs Computing kpt #: 175 total cpu time spent up to now is 96.4 secs Computing kpt #: 176 total cpu time spent up to now is 97.0 secs Computing kpt #: 177 total cpu time spent up to now is 97.4 secs Computing kpt #: 178 total cpu time spent up to now is 98.0 secs Computing kpt #: 179 total cpu time spent up to now is 98.3 secs Computing kpt #: 180 total cpu time spent up to now is 99.2 secs Computing kpt #: 181 total cpu time spent up to now is 99.6 secs Computing kpt #: 182 total cpu time spent up to now is 100.1 secs Computing kpt #: 183 total cpu time spent up to now is 100.7 secs Computing kpt #: 184 total cpu time spent up to now is 101.2 secs Computing kpt #: 185 total cpu time spent up to now is 101.5 secs Computing kpt #: 186 total cpu time spent up to now is 101.8 secs Computing kpt #: 187 total cpu time spent up to now is 102.1 secs Computing kpt #: 188 total cpu time spent up to now is 102.3 secs Computing kpt #: 189 total cpu time spent up to now is 102.8 secs Computing kpt #: 190 total cpu time spent up to now is 103.0 secs Computing kpt #: 191 total cpu time spent up to now is 103.2 secs Computing kpt #: 192 total cpu time spent up to now is 103.4 secs Computing kpt #: 193 total cpu time spent up to now is 103.6 secs Computing kpt #: 194 total cpu time spent up to now is 103.8 secs Computing kpt #: 195 total cpu time spent up to now is 104.0 secs Computing kpt #: 196 total cpu time spent up to now is 104.2 secs Computing kpt #: 197 total cpu time spent up to now is 104.4 secs Computing kpt #: 198 total cpu time spent up to now is 104.5 secs Computing kpt #: 199 total cpu time spent up to now is 104.7 secs Computing kpt #: 200 total cpu time spent up to now is 104.9 secs Computing kpt #: 201 total cpu time spent up to now is 105.1 secs Computing kpt #: 202 total cpu time spent up to now is 105.3 secs Computing kpt #: 203 total cpu time spent up to now is 105.4 secs Computing kpt #: 204 total cpu time spent up to now is 105.6 secs Computing kpt #: 205 total cpu time spent up to now is 105.8 secs Computing kpt #: 206 total cpu time spent up to now is 106.0 secs Computing kpt #: 207 total cpu time spent up to now is 106.1 secs Computing kpt #: 208 total cpu time spent up to now is 106.3 secs Computing kpt #: 209 total cpu time spent up to now is 106.5 secs Computing kpt #: 210 total cpu time spent up to now is 106.7 secs Computing kpt #: 211 total cpu time spent up to now is 107.0 secs Computing kpt #: 212 total cpu time spent up to now is 107.1 secs Computing kpt #: 213 total cpu time spent up to now is 107.6 secs Computing kpt #: 214 total cpu time spent up to now is 108.1 secs Computing kpt #: 215 total cpu time spent up to now is 108.4 secs Computing kpt #: 216 total cpu time spent up to now is 108.6 secs Computing kpt #: 217 total cpu time spent up to now is 108.9 secs Computing kpt #: 218 total cpu time spent up to now is 109.1 secs Computing kpt #: 219 total cpu time spent up to now is 109.6 secs Computing kpt #: 220 total cpu time spent up to now is 109.8 secs Computing kpt #: 221 total cpu time spent up to now is 110.1 secs Computing kpt #: 222 total cpu time spent up to now is 110.5 secs Computing kpt #: 223 total cpu time spent up to now is 111.1 secs Computing kpt #: 224 total cpu time spent up to now is 111.3 secs Computing kpt #: 225 total cpu time spent up to now is 111.4 secs Computing kpt #: 226 total cpu time spent up to now is 111.7 secs Computing kpt #: 227 total cpu time spent up to now is 112.0 secs Computing kpt #: 228 total cpu time spent up to now is 112.3 secs Computing kpt #: 229 total cpu time spent up to now is 112.5 secs Computing kpt #: 230 total cpu time spent up to now is 112.8 secs Computing kpt #: 231 total cpu time spent up to now is 113.4 secs Computing kpt #: 232 total cpu time spent up to now is 113.6 secs Computing kpt #: 233 total cpu time spent up to now is 114.1 secs Computing kpt #: 234 total cpu time spent up to now is 114.3 secs Computing kpt #: 235 total cpu time spent up to now is 114.5 secs Computing kpt #: 236 total cpu time spent up to now is 114.8 secs Computing kpt #: 237 total cpu time spent up to now is 115.0 secs Computing kpt #: 238 total cpu time spent up to now is 115.3 secs Computing kpt #: 239 total cpu time spent up to now is 115.6 secs Computing kpt #: 240 total cpu time spent up to now is 115.9 secs Computing kpt #: 241 total cpu time spent up to now is 116.0 secs Computing kpt #: 242 total cpu time spent up to now is 116.2 secs Computing kpt #: 243 total cpu time spent up to now is 116.7 secs Computing kpt #: 244 total cpu time spent up to now is 116.8 secs Computing kpt #: 245 total cpu time spent up to now is 117.0 secs Computing kpt #: 246 total cpu time spent up to now is 117.1 secs Computing kpt #: 247 total cpu time spent up to now is 117.3 secs Computing kpt #: 248 total cpu time spent up to now is 117.4 secs Computing kpt #: 249 total cpu time spent up to now is 117.5 secs Computing kpt #: 250 total cpu time spent up to now is 117.7 secs Computing kpt #: 251 total cpu time spent up to now is 117.8 secs Computing kpt #: 252 total cpu time spent up to now is 118.3 secs Computing kpt #: 253 total cpu time spent up to now is 118.4 secs Computing kpt #: 254 total cpu time spent up to now is 118.6 secs Computing kpt #: 255 total cpu time spent up to now is 118.8 secs Computing kpt #: 256 total cpu time spent up to now is 119.0 secs Computing kpt #: 257 total cpu time spent up to now is 119.1 secs Computing kpt #: 258 total cpu time spent up to now is 119.6 secs Computing kpt #: 259 total cpu time spent up to now is 119.9 secs Computing kpt #: 260 total cpu time spent up to now is 120.0 secs Computing kpt #: 261 total cpu time spent up to now is 120.7 secs Computing kpt #: 262 total cpu time spent up to now is 121.1 secs Computing kpt #: 263 total cpu time spent up to now is 121.2 secs Computing kpt #: 264 total cpu time spent up to now is 121.5 secs Computing kpt #: 265 total cpu time spent up to now is 121.7 secs Computing kpt #: 266 total cpu time spent up to now is 122.1 secs Computing kpt #: 267 total cpu time spent up to now is 122.4 secs Computing kpt #: 268 total cpu time spent up to now is 123.0 secs Computing kpt #: 269 total cpu time spent up to now is 123.7 secs Computing kpt #: 270 total cpu time spent up to now is 124.3 secs Computing kpt #: 271 total cpu time spent up to now is 124.8 secs Computing kpt #: 272 total cpu time spent up to now is 125.6 secs Computing kpt #: 273 total cpu time spent up to now is 126.1 secs Computing kpt #: 274 total cpu time spent up to now is 126.5 secs Computing kpt #: 275 total cpu time spent up to now is 126.9 secs Computing kpt #: 276 total cpu time spent up to now is 127.2 secs Computing kpt #: 277 total cpu time spent up to now is 127.4 secs Computing kpt #: 278 total cpu time spent up to now is 128.2 secs Computing kpt #: 279 total cpu time spent up to now is 128.4 secs Computing kpt #: 280 total cpu time spent up to now is 128.6 secs Computing kpt #: 281 total cpu time spent up to now is 129.1 secs Computing kpt #: 282 total cpu time spent up to now is 129.2 secs Computing kpt #: 283 total cpu time spent up to now is 129.4 secs Computing kpt #: 284 total cpu time spent up to now is 129.6 secs Computing kpt #: 285 total cpu time spent up to now is 129.7 secs Computing kpt #: 286 total cpu time spent up to now is 129.9 secs Computing kpt #: 287 total cpu time spent up to now is 130.1 secs Computing kpt #: 288 total cpu time spent up to now is 130.3 secs Computing kpt #: 289 total cpu time spent up to now is 130.4 secs Computing kpt #: 290 total cpu time spent up to now is 130.6 secs Computing kpt #: 291 total cpu time spent up to now is 130.8 secs Computing kpt #: 292 total cpu time spent up to now is 131.3 secs Computing kpt #: 293 total cpu time spent up to now is 131.5 secs Computing kpt #: 294 total cpu time spent up to now is 131.7 secs Computing kpt #: 295 total cpu time spent up to now is 131.9 secs Computing kpt #: 296 total cpu time spent up to now is 132.1 secs Computing kpt #: 297 total cpu time spent up to now is 132.4 secs Computing kpt #: 298 total cpu time spent up to now is 132.6 secs Computing kpt #: 299 total cpu time spent up to now is 132.9 secs Computing kpt #: 300 total cpu time spent up to now is 133.3 secs Computing kpt #: 301 total cpu time spent up to now is 133.5 secs Computing kpt #: 302 total cpu time spent up to now is 134.2 secs Computing kpt #: 303 total cpu time spent up to now is 134.5 secs Computing kpt #: 304 total cpu time spent up to now is 135.5 secs Computing kpt #: 305 total cpu time spent up to now is 136.0 secs Computing kpt #: 306 total cpu time spent up to now is 136.4 secs Computing kpt #: 307 total cpu time spent up to now is 137.0 secs Computing kpt #: 308 total cpu time spent up to now is 137.3 secs Computing kpt #: 309 total cpu time spent up to now is 137.5 secs Computing kpt #: 310 total cpu time spent up to now is 137.7 secs Computing kpt #: 311 total cpu time spent up to now is 137.9 secs Computing kpt #: 312 total cpu time spent up to now is 138.1 secs Computing kpt #: 313 total cpu time spent up to now is 138.3 secs Computing kpt #: 314 total cpu time spent up to now is 138.4 secs Computing kpt #: 315 total cpu time spent up to now is 138.6 secs Computing kpt #: 316 total cpu time spent up to now is 138.8 secs Computing kpt #: 317 total cpu time spent up to now is 139.2 secs Computing kpt #: 318 total cpu time spent up to now is 139.6 secs Computing kpt #: 319 total cpu time spent up to now is 140.0 secs Computing kpt #: 320 total cpu time spent up to now is 140.3 secs Computing kpt #: 321 total cpu time spent up to now is 140.6 secs Computing kpt #: 322 total cpu time spent up to now is 140.9 secs Computing kpt #: 323 total cpu time spent up to now is 141.4 secs Computing kpt #: 324 total cpu time spent up to now is 141.8 secs Computing kpt #: 325 total cpu time spent up to now is 142.0 secs Computing kpt #: 326 total cpu time spent up to now is 142.4 secs Computing kpt #: 327 total cpu time spent up to now is 142.5 secs Computing kpt #: 328 total cpu time spent up to now is 142.7 secs Computing kpt #: 329 total cpu time spent up to now is 142.8 secs Computing kpt #: 330 total cpu time spent up to now is 143.0 secs Computing kpt #: 331 total cpu time spent up to now is 143.5 secs Computing kpt #: 332 total cpu time spent up to now is 143.7 secs Computing kpt #: 333 total cpu time spent up to now is 143.9 secs Computing kpt #: 334 total cpu time spent up to now is 144.0 secs Computing kpt #: 335 total cpu time spent up to now is 144.2 secs Computing kpt #: 336 total cpu time spent up to now is 144.3 secs ethr = 1.00E-10, avg # of iterations = 24.9 total cpu time spent up to now is 144.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1111 PWs) bands (ev): -6.6564 -6.6564 1.7806 1.7806 4.2964 4.2964 4.9991 4.9991 5.1412 5.1412 9.5630 9.5630 10.0572 10.0572 10.2331 10.2331 12.1688 12.1688 k = 0.0109-0.0067-0.0047 ( 1109 PWs) bands (ev): -6.6552 -6.6552 1.7721 1.7759 4.2870 4.3085 4.9924 5.0072 5.1425 5.1427 9.5472 9.5717 10.0428 10.0630 10.2279 10.2282 12.1647 12.1686 k = 0.0217-0.0134-0.0094 ( 1103 PWs) bands (ev): -6.6515 -6.6514 1.7508 1.7582 4.2806 4.3229 4.9878 5.0162 5.1465 5.1475 9.5243 9.5730 10.0200 10.0597 10.2130 10.2132 12.1550 12.1626 k = 0.0326-0.0201-0.0140 ( 1105 PWs) bands (ev): -6.6453 -6.6451 1.7171 1.7278 4.2770 4.3390 4.9853 5.0249 5.1531 5.1566 9.4946 9.5667 9.9891 10.0471 10.1883 10.1887 12.1373 12.1464 k = 0.0435-0.0268-0.0187 ( 1098 PWs) bands (ev): -6.6365 -6.6363 1.6716 1.6851 4.2762 4.3561 4.9848 5.0323 5.1626 5.1704 9.4582 9.5527 9.9504 10.0249 10.1539 10.1560 12.1118 12.1191 k = 0.0543-0.0335-0.0234 ( 1098 PWs) bands (ev): -6.6253 -6.6250 1.6152 1.6310 4.2777 4.3735 4.9860 5.0380 5.1754 5.1895 9.4153 9.5308 9.9044 9.9927 10.1105 10.1156 12.0810 12.0853 k = 0.0652-0.0402-0.0281 ( 1094 PWs) bands (ev): -6.6116 -6.6112 1.5486 1.5664 4.2812 4.3903 4.9884 5.0416 5.1919 5.2136 9.3663 9.5009 9.8515 9.9502 10.0586 10.0686 12.0482 12.0500 k = 0.0761-0.0469-0.0328 ( 1097 PWs) bands (ev): -6.5954 -6.5950 1.4729 1.4920 4.2862 4.4062 4.9913 5.0436 5.2123 5.2420 9.3115 9.4632 9.7923 9.8978 9.9991 10.0156 12.0163 12.0165 k = 0.0870-0.0536-0.0374 ( 1101 PWs) bands (ev): -6.5768 -6.5763 1.3890 1.4089 4.2923 4.4208 4.9944 5.0443 5.2368 5.2741 9.2512 9.4177 9.7271 9.8360 9.9327 9.9571 11.9866 11.9882 k = 0.0978-0.0603-0.0421 ( 1100 PWs) bands (ev): -6.5557 -6.5551 1.2978 1.3181 4.2991 4.4337 4.9973 5.0441 5.2653 5.3090 9.1861 9.3649 9.6566 9.7660 9.8602 9.8931 11.9627 11.9653 k = 0.1087-0.0670-0.0468 ( 1104 PWs) bands (ev): -6.5322 -6.5315 1.2000 1.2204 4.3065 4.4451 4.9998 5.0432 5.2973 5.3460 9.1165 9.3053 9.5812 9.6890 9.7823 9.8237 11.9457 11.9489 k = 0.1196-0.0737-0.0515 ( 1106 PWs) bands (ev): -6.5062 -6.5055 1.0964 1.1167 4.3140 4.4549 5.0019 5.0419 5.3324 5.3847 9.0430 9.2396 9.5015 9.6063 9.6999 9.7492 11.9363 11.9398 k = 0.1304-0.0804-0.0561 ( 1104 PWs) bands (ev): -6.4778 -6.4770 0.9879 1.0077 4.3217 4.4633 5.0035 5.0404 5.3698 5.4245 8.9661 9.1684 9.4180 9.5192 9.6137 9.6698 11.9348 11.9386 k = 0.1413-0.0871-0.0608 ( 1106 PWs) bands (ev): -6.4471 -6.4462 0.8749 0.8942 4.3294 4.4706 5.0048 5.0388 5.4090 5.4648 8.8863 9.0926 9.3313 9.4285 9.5243 9.5861 11.9415 11.9453 k = 0.1522-0.0938-0.0655 ( 1101 PWs) bands (ev): -6.4140 -6.4131 0.7582 0.7767 4.3371 4.4769 5.0058 5.0373 5.4493 5.5054 8.8042 9.0130 9.2418 9.3352 9.4325 9.4986 11.9563 11.9602 k = 0.1630-0.1005-0.0702 ( 1100 PWs) bands (ev): -6.3786 -6.3776 0.6383 0.6559 4.3448 4.4824 5.0068 5.0358 5.4902 5.5459 8.7203 8.9302 9.1501 9.2399 9.3387 9.4081 11.9792 11.9832 k = 0.1739-0.1072-0.0749 ( 1098 PWs) bands (ev): -6.3409 -6.3398 0.5156 0.5324 4.3524 4.4874 5.0077 5.0347 5.5312 5.5861 8.6350 8.8451 9.0567 9.1433 9.2437 9.3152 12.0100 12.0141 k = 0.1848-0.1139-0.0795 ( 1103 PWs) bands (ev): -6.3009 -6.2998 0.3906 0.4065 4.3600 4.4920 5.0088 5.0338 5.5721 5.6256 8.5488 8.7582 8.9620 9.0460 9.1478 9.2205 12.0486 12.0529 k = 0.1957-0.1206-0.0842 ( 1105 PWs) bands (ev): -6.2587 -6.2576 0.2638 0.2787 4.3676 4.4963 5.0100 5.0332 5.6124 5.6645 8.4620 8.6701 8.8666 8.9485 9.0515 9.1245 12.0949 12.0994 k = 0.2065-0.1273-0.0889 ( 1101 PWs) bands (ev): -6.2143 -6.2132 0.1356 0.1495 4.3754 4.5006 5.0116 5.0331 5.6521 5.7025 8.3751 8.5813 8.7709 8.8511 8.9552 9.0279 12.1488 12.1535 k = 0.2174-0.1340-0.0936 ( 1101 PWs) bands (ev): -6.1678 -6.1666 0.0062 0.0192 4.3832 4.5048 5.0135 5.0335 5.6910 5.7397 8.2884 8.4923 8.6753 8.7544 8.8594 8.9310 12.2102 12.2150 k = 0.2283-0.1407-0.0983 ( 1102 PWs) bands (ev): -6.1193 -6.1181 -0.1239 -0.1119 4.3912 4.5091 5.0158 5.0344 5.7289 5.7759 8.2022 8.4035 8.5801 8.6585 8.7642 8.8342 12.2787 12.2837 k = 0.2391-0.1474-0.1029 ( 1106 PWs) bands (ev): -6.0688 -6.0675 -0.2544 -0.2433 4.3995 4.5136 5.0187 5.0359 5.7660 5.8113 8.1168 8.3152 8.4858 8.5638 8.6699 8.7380 12.3544 12.3595 k = 0.2500-0.1541-0.1076 ( 1106 PWs) bands (ev): -6.0163 -6.0150 -0.3850 -0.3748 4.4080 4.5183 5.0220 5.0380 5.8021 5.8458 8.0325 8.2277 8.3926 8.4707 8.5768 8.6426 12.4370 12.4421 k = 0.2609-0.1608-0.1123 ( 1104 PWs) bands (ev): -5.9620 -5.9607 -0.5155 -0.5061 4.4167 4.5232 5.0260 5.0408 5.8373 5.8795 7.9497 8.1413 8.3010 8.3793 8.4852 8.5483 12.5263 12.5315 k = 0.2717-0.1674-0.1170 ( 1104 PWs) bands (ev): -5.9060 -5.9046 -0.6454 -0.6368 4.4258 4.5283 5.0305 5.0441 5.8717 5.9124 7.8684 8.0563 8.2112 8.2900 8.3951 8.4553 12.6222 12.6273 k = 0.2826-0.1741-0.1217 ( 1105 PWs) bands (ev): -5.8483 -5.8470 -0.7746 -0.7667 4.4351 4.5338 5.0357 5.0481 5.9054 5.9448 7.7890 7.9728 8.1235 8.2028 8.3068 8.3638 12.7244 12.7294 k = 0.2935-0.1808-0.1263 ( 1103 PWs) bands (ev): -5.7892 -5.7878 -0.9026 -0.8955 4.4448 4.5395 5.0414 5.0528 5.9384 5.9766 7.7117 7.8911 8.0382 8.1181 8.2204 8.2741 12.8328 12.8377 k = 0.3043-0.1875-0.1310 ( 1103 PWs) bands (ev): -5.7287 -5.7273 -1.0293 -1.0229 4.4547 4.5454 5.0478 5.0580 5.9709 6.0080 7.6367 7.8113 7.9555 8.0361 8.1361 8.1863 12.9471 12.9518 k = 0.3152-0.1942-0.1357 ( 1103 PWs) bands (ev): -5.6670 -5.6656 -1.1543 -1.1485 4.4649 4.5515 5.0547 5.0639 6.0030 6.0390 7.5643 7.7337 7.8757 7.9569 8.0540 8.1005 13.0671 13.0716 k = 0.3261-0.2009-0.1404 ( 1103 PWs) bands (ev): -5.6044 -5.6030 -1.2772 -1.2720 4.4753 4.5578 5.0621 5.0703 6.0347 6.0698 7.4945 7.6583 7.7989 7.8807 7.9744 8.0169 13.1926 13.1969 k = 0.3370-0.2076-0.1450 ( 1105 PWs) bands (ev): -5.5410 -5.5396 -1.3978 -1.3932 4.4859 4.5642 5.0700 5.0772 6.0661 6.1003 7.4277 7.5855 7.7254 7.8077 7.8973 7.9356 13.3235 13.3274 k = 0.3478-0.2143-0.1497 ( 1107 PWs) bands (ev): -5.4772 -5.4758 -1.5156 -1.5115 4.4967 4.5706 5.0783 5.0846 6.0974 6.1308 7.3641 7.5153 7.6553 7.7381 7.8230 7.8569 13.4593 13.4629 k = 0.3587-0.2210-0.1544 ( 1109 PWs) bands (ev): -5.4132 -5.4119 -1.6302 -1.6266 4.5075 4.5770 5.0869 5.0923 6.1285 6.1611 7.3038 7.4479 7.5888 7.6720 7.7516 7.7808 13.6001 13.6033 k = 0.3696-0.2277-0.1591 ( 1105 PWs) bands (ev): -5.3494 -5.3481 -1.7412 -1.7380 4.5183 4.5833 5.0957 5.1003 6.1596 6.1913 7.2471 7.3836 7.5260 7.6097 7.6835 7.7075 13.7454 13.7482 k = 0.3804-0.2344-0.1638 ( 1107 PWs) bands (ev): -5.2864 -5.2851 -1.8480 -1.8452 4.5291 4.5893 5.1047 5.1084 6.1905 6.2214 7.1942 7.3225 7.4669 7.5511 7.6190 7.6374 13.8951 13.8975 k = 0.3913-0.2411-0.1684 ( 1105 PWs) bands (ev): -5.2244 -5.2232 -1.9500 -1.9476 4.5396 4.5951 5.1136 5.1166 6.2213 6.2512 7.1453 7.2649 7.4116 7.4963 7.5583 7.5708 14.0488 14.0509 k = 0.4022-0.2478-0.1731 ( 1105 PWs) bands (ev): -5.1643 -5.1632 -2.0466 -2.0446 4.5499 4.6004 5.1223 5.1246 6.2518 6.2807 7.1006 7.2110 7.3603 7.4452 7.5019 7.5081 14.2064 14.2081 k = 0.4130-0.2545-0.1778 ( 1103 PWs) bands (ev): -5.1067 -5.1056 -2.1370 -2.1353 4.5598 4.6052 5.1307 5.1324 6.2819 6.3095 7.0604 7.1609 7.3130 7.3975 7.4501 7.4503 14.3674 14.3687 k = 0.4239-0.2612-0.1825 ( 1105 PWs) bands (ev): -5.0524 -5.0514 -2.2204 -2.2189 4.5693 4.6094 5.1386 5.1398 6.3113 6.3374 7.0248 7.1149 7.2699 7.3522 7.3986 7.4035 14.5314 14.5324 k = 0.4348-0.2679-0.1872 ( 1109 PWs) bands (ev): -5.0022 -5.0014 -2.2957 -2.2946 4.5781 4.6128 5.1459 5.1467 6.3396 6.3638 6.9941 7.0732 7.2314 7.3086 7.3547 7.3624 14.6979 14.6985 k = 0.4457-0.2746-0.1918 ( 1108 PWs) bands (ev): -4.9572 -4.9565 -2.3621 -2.3612 4.5863 4.6154 5.1523 5.1528 6.3663 6.3881 6.9686 7.0359 7.1979 7.2666 7.3191 7.3272 14.8661 14.8664 k = 0.4565-0.2813-0.1965 ( 1104 PWs) bands (ev): -4.9185 -4.9178 -2.4184 -2.4177 4.5937 4.6171 5.1578 5.1581 6.3908 6.4095 6.9484 7.0033 7.1702 7.2277 7.2912 7.2982 15.0346 15.0347 k = 0.4674-0.2880-0.2012 ( 1104 PWs) bands (ev): -4.8869 -4.8864 -2.4636 -2.4631 4.6002 4.6179 5.1623 5.1624 6.4121 6.4271 6.9338 6.9757 7.1491 7.1937 7.2702 7.2754 15.2006 15.2007 k = 0.4783-0.2947-0.2059 ( 1104 PWs) bands (ev): -4.8635 -4.8632 -2.4966 -2.4963 4.6057 4.6176 5.1655 5.1655 6.4292 6.4397 6.9252 6.9534 7.1356 7.1660 7.2556 7.2590 15.3581 15.3583 k = 0.4891-0.3014-0.2106 ( 1104 PWs) bands (ev): -4.8492 -4.8490 -2.5168 -2.5166 4.6103 4.6162 5.1675 5.1675 6.4412 6.4466 6.9227 6.9370 7.1303 7.1457 7.2471 7.2488 15.4901 15.4903 k = 0.5000-0.3081-0.2152 ( 1104 PWs) bands (ev): -4.8442 -4.8442 -2.5235 -2.5235 4.6138 4.6138 5.1681 5.1681 6.4472 6.4472 6.9267 6.9267 7.1337 7.1337 7.2449 7.2449 15.5492 15.5492 k = 0.5000-0.3081-0.2152 ( 1104 PWs) bands (ev): -4.8442 -4.8442 -2.5235 -2.5235 4.6138 4.6138 5.1681 5.1681 6.4472 6.4472 6.9267 6.9267 7.1337 7.1337 7.2449 7.2449 15.5492 15.5492 k = 0.5000-0.3004-0.2263 ( 1102 PWs) bands (ev): -4.8435 -4.8435 -2.5230 -2.5219 4.5793 4.6309 5.1252 5.1884 6.3807 6.4607 6.9155 6.9520 7.0963 7.1365 7.3023 7.3127 15.5371 15.5472 k = 0.5000-0.2926-0.2374 ( 1102 PWs) bands (ev): -4.8414 -4.8412 -2.5204 -2.5183 4.5271 4.6301 5.0623 5.1883 6.2828 6.4059 6.9353 6.9834 7.0888 7.1430 7.4201 7.4497 15.5105 15.5306 k = 0.5000-0.2849-0.2485 ( 1106 PWs) bands (ev): -4.8377 -4.8375 -2.5157 -2.5126 4.4570 4.6090 4.9861 5.1729 6.1670 6.3025 6.9675 7.0092 7.1417 7.1876 7.5635 7.6129 15.4679 15.4978 k = 0.5000-0.2771-0.2596 ( 1106 PWs) bands (ev): -4.8327 -4.8323 -2.5090 -2.5048 4.3699 4.5635 4.9059 5.1471 6.0425 6.1797 6.9911 7.0212 7.2549 7.2733 7.7230 7.7888 15.4082 15.4468 k = 0.5000-0.2694-0.2707 ( 1112 PWs) bands (ev): -4.8262 -4.8257 -2.5002 -2.4950 4.2678 4.4902 4.8290 5.1134 5.9169 6.0550 7.0080 7.0297 7.3921 7.4015 7.8928 7.9721 15.3309 15.3765 k = 0.5000-0.2616-0.2818 ( 1110 PWs) bands (ev): -4.8182 -4.8177 -2.4895 -2.4831 4.1534 4.3910 4.7563 5.0710 5.7969 5.9379 7.0223 7.0388 7.5350 7.5674 8.0694 8.1601 15.2373 15.2878 k = 0.5000-0.2539-0.2929 ( 1110 PWs) bands (ev): -4.8090 -4.8084 -2.4767 -2.4693 4.0299 4.2729 4.6825 5.0160 5.6892 5.8340 7.0362 7.0492 7.6951 7.7463 8.2508 8.3513 15.1298 15.1831 k = 0.5000-0.2461-0.3039 ( 1110 PWs) bands (ev): -4.7984 -4.7977 -2.4620 -2.4535 3.8997 4.1429 4.6019 4.9439 5.6001 5.7465 7.0505 7.0610 7.8680 7.9347 8.4356 8.5446 15.0116 15.0659 k = 0.5000-0.2384-0.3150 ( 1112 PWs) bands (ev): -4.7866 -4.7858 -2.4454 -2.4357 3.7654 4.0063 4.5111 4.8518 5.5334 5.6765 7.0659 7.0745 8.0506 8.1302 8.6226 8.7394 14.8859 14.9399 k = 0.5000-0.2306-0.3261 ( 1116 PWs) bands (ev): -4.7736 -4.7727 -2.4270 -2.4161 3.6287 3.8665 4.4090 4.7411 5.4885 5.6235 7.0823 7.0894 8.2404 8.3312 8.8111 8.9351 14.7554 14.8081 k = 0.5000-0.2229-0.3372 ( 1116 PWs) bands (ev): -4.7594 -4.7584 -2.4068 -2.3947 3.4911 3.7257 4.2969 4.6161 5.4615 5.5857 7.0999 7.1057 8.4359 8.5365 9.0005 9.1311 14.6223 14.6730 k = 0.5000-0.2152-0.3483 ( 1116 PWs) bands (ev): -4.7442 -4.7431 -2.3849 -2.3716 3.3538 3.5855 4.1764 4.4817 5.4479 5.5607 7.1186 7.1234 8.6357 8.7452 9.1901 9.3270 14.4882 14.5365 k = 0.5000-0.2074-0.3594 ( 1122 PWs) bands (ev): -4.7281 -4.7268 -2.3613 -2.3467 3.2177 3.4469 4.0498 4.3416 5.4440 5.5461 7.1385 7.1425 8.8388 8.9563 9.3796 9.5224 14.3544 14.3999 k = 0.5000-0.1997-0.3705 ( 1124 PWs) bands (ev): -4.7110 -4.7097 -2.3361 -2.3203 3.0837 3.3107 3.9190 4.1987 5.4471 5.5400 7.1595 7.1627 9.0442 9.1692 9.5683 9.7167 14.2221 14.2644 k = 0.5000-0.1919-0.3816 ( 1122 PWs) bands (ev): -4.6932 -4.6918 -2.3095 -2.2924 2.9523 3.1777 3.7857 4.0548 5.4555 5.5407 7.1816 7.1840 9.2510 9.3831 9.7560 9.9097 14.0920 14.1308 k = 0.5000-0.1842-0.3926 ( 1118 PWs) bands (ev): -4.6747 -4.6732 -2.2815 -2.2630 2.8242 3.0483 3.6512 3.9113 5.4680 5.5468 7.2046 7.2064 9.4586 9.5972 9.9421 10.1008 13.9648 13.9999 k = 0.5000-0.1764-0.4037 ( 1112 PWs) bands (ev): -4.6557 -4.6541 -2.2522 -2.2324 2.6997 2.9230 3.5165 3.7690 5.4836 5.5572 7.2284 7.2297 9.6661 9.8110 10.1264 10.2896 13.8411 13.8722 k = 0.5000-0.1687-0.4148 ( 1108 PWs) bands (ev): -4.6363 -4.6345 -2.2218 -2.2007 2.5794 2.8022 3.3825 3.6286 5.5019 5.5712 7.2529 7.2538 9.8727 10.0234 10.3084 10.4755 13.7214 13.7482 k = 0.5000-0.1609-0.4259 ( 1110 PWs) bands (ev): -4.6167 -4.6147 -2.1904 -2.1679 2.4637 2.6864 3.2500 3.4907 5.5222 5.5882 7.2780 7.2786 10.0776 10.2336 10.4879 10.6581 13.6063 13.6286 k = 0.5000-0.1532-0.4370 ( 1108 PWs) bands (ev): -4.5969 -4.5948 -2.1582 -2.1343 2.3528 2.5758 3.1194 3.3556 5.5443 5.6075 7.3034 7.3041 10.2799 10.4402 10.6648 10.8368 13.4960 13.5139 k = 0.5000-0.1454-0.4481 ( 1108 PWs) bands (ev): -4.5771 -4.5750 -2.1252 -2.1000 2.2473 2.4707 2.9913 3.2239 5.5677 5.6289 7.3291 7.3300 10.4786 10.6417 10.8393 11.0109 13.3906 13.4053 k = 0.5000-0.1377-0.4592 ( 1112 PWs) bands (ev): -4.5576 -4.5554 -2.0918 -2.0652 2.1474 2.3716 2.8661 3.0957 5.5923 5.6518 7.3549 7.3561 10.6724 10.8357 11.0120 11.1797 13.2895 13.3045 k = 0.5000-0.1300-0.4703 ( 1112 PWs) bands (ev): -4.5384 -4.5361 -2.0581 -2.0302 2.0534 2.2786 2.7442 2.9714 5.6178 5.6761 7.3808 7.3823 10.8600 11.0196 11.1835 11.3423 13.1926 13.2130 k = 0.5000-0.1222-0.4814 ( 1108 PWs) bands (ev): -4.5198 -4.5174 -2.0243 -1.9951 1.9657 2.1922 2.6259 2.8513 5.6439 5.7014 7.4065 7.4083 11.0398 11.1907 11.3544 11.4979 13.1014 13.1311 k = 0.5000-0.1145-0.4924 ( 1106 PWs) bands (ev): -4.5020 -4.4995 -1.9906 -1.9603 1.8847 2.1125 2.5117 2.7357 5.6705 5.7274 7.4318 7.4340 11.2095 11.3475 11.5234 11.6451 13.0173 13.0594 k = 0.5000-0.1067-0.5035 ( 1106 PWs) bands (ev): -4.4850 -4.4825 -1.9574 -1.9259 1.8105 2.0398 2.4018 2.6248 5.6973 5.7540 7.4567 7.4591 11.3666 11.4895 11.6874 11.7825 12.9417 12.9992 k = 0.5000-0.0990-0.5146 ( 1106 PWs) bands (ev): -4.4692 -4.4666 -1.9248 -1.8922 1.7435 1.9744 2.2967 2.5190 5.7242 5.7809 7.4808 7.4835 11.5080 11.6167 11.8415 11.9082 12.8768 12.9517 k = 0.5000-0.0912-0.5257 ( 1108 PWs) bands (ev): -4.4547 -4.4521 -1.8931 -1.8596 1.6840 1.9165 2.1968 2.4186 5.7509 5.8078 7.5039 7.5070 11.6304 11.7282 11.9797 12.0199 12.8258 12.9172 k = 0.5000-0.0835-0.5368 ( 1112 PWs) bands (ev): -4.4417 -4.4390 -1.8626 -1.8284 1.6322 1.8663 2.1024 2.3239 5.7772 5.8346 7.5260 7.5293 11.7313 11.8220 12.0939 12.1145 12.7938 12.8914 k = 0.5000-0.0757-0.5479 ( 1106 PWs) bands (ev): -4.4303 -4.4276 -1.8337 -1.7988 1.5883 1.8239 2.0141 2.2351 5.8030 5.8610 7.5467 7.5503 11.8097 11.8953 12.1766 12.1868 12.7863 12.8710 k = 0.5000-0.0680-0.5590 ( 1108 PWs) bands (ev): -4.4207 -4.4181 -1.8066 -1.7713 1.5525 1.7892 1.9324 2.1528 5.8281 5.8869 7.5658 7.5697 11.8663 11.9469 12.2261 12.2297 12.8041 12.8667 k = 0.5000-0.0602-0.5701 ( 1106 PWs) bands (ev): -4.4131 -4.4105 -1.7817 -1.7460 1.5248 1.7617 1.8587 2.0771 5.8523 5.9121 7.5832 7.5875 11.9036 11.9779 12.2399 12.2502 12.8383 12.8853 k = 0.5000-0.0525-0.5812 ( 1110 PWs) bands (ev): -4.4075 -4.4050 -1.7593 -1.7234 1.5053 1.7386 1.7961 2.0085 5.8754 5.9364 7.5987 7.6033 11.9251 11.9920 12.2318 12.2505 12.8788 12.9202 k = 0.5000-0.0447-0.5922 ( 1108 PWs) bands (ev): -4.4042 -4.4017 -1.7396 -1.7037 1.4938 1.7076 1.7579 1.9472 5.8973 5.9596 7.6121 7.6170 11.9350 11.9933 12.2138 12.2369 12.9210 12.9606 k = 0.5000-0.0370-0.6033 ( 1102 PWs) bands (ev): -4.4030 -4.4007 -1.7230 -1.6871 1.4897 1.6647 1.7489 1.8938 5.9178 5.9816 7.6233 7.6286 11.9368 11.9858 12.1928 12.2166 12.9609 13.0009 k = 0.5000-0.0293-0.6144 ( 1102 PWs) bands (ev): -4.4043 -4.4020 -1.7097 -1.6739 1.4918 1.6263 1.7543 1.8484 5.9367 6.0021 7.6322 7.6378 11.9333 11.9724 12.1727 12.1944 12.9954 13.0377 k = 0.5000-0.0215-0.6255 ( 1106 PWs) bands (ev): -4.4078 -4.4057 -1.6998 -1.6644 1.4968 1.6005 1.7694 1.8115 5.9540 6.0212 7.6386 7.6447 11.9264 11.9555 12.1552 12.1735 13.0232 13.0674 k = 0.7560 0.1214-0.2354 ( 1106 PWs) bands (ev): -4.4078 -4.4057 -1.6998 -1.6644 1.4968 1.6005 1.7694 1.8115 5.9540 6.0212 7.6386 7.6447 11.9264 11.9555 12.1552 12.1735 13.0232 13.0674 k = 0.7494 0.1255-0.2244 ( 1104 PWs) bands (ev): -4.4137 -4.4117 -1.6937 -1.6586 1.4989 1.5941 1.7814 1.7950 5.9694 6.0386 7.6425 7.6491 11.9174 11.9368 12.1413 12.1555 13.0436 13.0878 k = 0.7429 0.1295-0.2134 ( 1100 PWs) bands (ev): -4.4219 -4.4200 -1.6913 -1.6566 1.4958 1.6097 1.7629 1.8261 5.9830 6.0543 7.6439 7.6510 11.9071 11.9171 12.1306 12.1408 13.0565 13.0974 k = 0.7363 0.1336-0.2023 ( 1094 PWs) bands (ev): -4.4323 -4.4305 -1.6927 -1.6584 1.4930 1.6417 1.7526 1.8660 5.9947 6.0682 7.6428 7.6505 11.8951 11.8977 12.1222 12.1289 13.0622 13.0959 k = 0.7297 0.1376-0.1913 ( 1096 PWs) bands (ev): -4.4449 -4.4433 -1.6978 -1.6641 1.4955 1.6847 1.7519 1.9136 6.0044 6.0803 7.6392 7.6476 11.8755 11.8842 12.1143 12.1191 13.0616 13.0837 k = 0.7232 0.1417-0.1802 ( 1094 PWs) bands (ev): -4.4595 -4.4580 -1.7066 -1.6735 1.5055 1.7328 1.7643 1.9685 6.0122 6.0906 7.6332 7.6423 11.8530 11.8706 12.1044 12.1103 13.0551 13.0634 k = 0.7166 0.1457-0.1692 ( 1098 PWs) bands (ev): -4.4760 -4.4747 -1.7189 -1.6864 1.5238 1.7667 1.8077 2.0305 6.0180 6.0991 7.6250 7.6348 11.8271 11.8549 12.0902 12.0999 13.0301 13.0518 k = 0.7101 0.1498-0.1582 ( 1100 PWs) bands (ev): -4.4943 -4.4932 -1.7344 -1.7028 1.5509 1.7946 1.8736 2.0992 6.0218 6.1058 7.6145 7.6252 11.7955 11.8354 12.0690 12.0853 12.9952 13.0453 k = 0.7035 0.1538-0.1471 ( 1098 PWs) bands (ev): -4.5142 -4.5133 -1.7530 -1.7223 1.5867 1.8292 1.9482 2.1744 6.0238 6.1107 7.6020 7.6135 11.7549 11.8098 12.0374 12.0641 12.9582 13.0402 k = 0.6969 0.1579-0.1361 ( 1096 PWs) bands (ev): -4.5356 -4.5348 -1.7744 -1.7446 1.6311 1.8720 2.0296 2.2558 6.0240 6.1141 7.5877 7.6001 11.7017 11.7752 11.9916 12.0348 12.9231 13.0267 k = 0.6904 0.1619-0.1251 ( 1096 PWs) bands (ev): -4.5583 -4.5576 -1.7981 -1.7694 1.6839 1.9230 2.1171 2.3431 6.0225 6.1158 7.5716 7.5849 11.6328 11.7280 11.9292 11.9955 12.8939 12.9939 k = 0.6838 0.1659-0.1140 ( 1096 PWs) bands (ev): -4.5820 -4.5814 -1.8240 -1.7965 1.7449 1.9820 2.2103 2.4359 6.0194 6.1162 7.5540 7.5684 11.5461 11.6643 11.8500 11.9440 12.8741 12.9583 k = 0.6772 0.1700-0.1030 ( 1098 PWs) bands (ev): -4.6066 -4.6062 -1.8517 -1.8254 1.8138 2.0488 2.3088 2.5341 6.0149 6.1154 7.5350 7.5505 11.4414 11.5808 11.7555 11.8778 12.8665 12.9323 k = 0.6707 0.1740-0.0919 ( 1092 PWs) bands (ev): -4.6320 -4.6316 -1.8808 -1.8557 1.8901 2.1231 2.4123 2.6372 6.0090 6.1135 7.5150 7.5315 11.3194 11.4755 11.6483 11.7950 12.8723 12.9213 k = 0.6641 0.1781-0.0809 ( 1092 PWs) bands (ev): -4.6579 -4.6576 -1.9110 -1.8873 1.9737 2.2046 2.5204 2.7451 6.0021 6.1107 7.4939 7.5117 11.1820 11.3489 11.5305 11.6949 12.8917 12.9273 k = 0.6575 0.1821-0.0699 ( 1092 PWs) bands (ev): -4.6842 -4.6839 -1.9421 -1.9196 2.0640 2.2930 2.6327 2.8574 5.9943 6.1072 7.4721 7.4911 11.0312 11.2033 11.4032 11.5783 12.9241 12.9503 k = 0.6510 0.1862-0.0588 ( 1094 PWs) bands (ev): -4.7107 -4.7103 -1.9736 -1.9526 2.1608 2.3880 2.7491 2.9739 5.9857 6.1033 7.4498 7.4701 10.8690 11.0423 11.2668 11.4471 12.9682 12.9892 k = 0.6444 0.1902-0.0478 ( 1094 PWs) bands (ev): -4.7371 -4.7367 -2.0055 -1.9857 2.2638 2.4891 2.8692 3.0943 5.9766 6.0992 7.4270 7.4487 10.6972 10.8689 11.1216 11.3033 13.0229 13.0422 k = 0.6378 0.1943-0.0368 ( 1094 PWs) bands (ev): -4.7635 -4.7630 -2.0373 -2.0188 2.3725 2.5962 2.9926 3.2182 5.9673 6.0951 7.4041 7.4272 10.5174 10.6860 10.9687 11.1490 13.0874 13.1070 k = 0.6313 0.1983-0.0257 ( 1094 PWs) bands (ev): -4.7895 -4.7890 -2.0689 -2.0517 2.4866 2.7088 3.1191 3.3454 5.9580 6.0915 7.3810 7.4057 10.3312 10.4954 10.8087 10.9861 13.1610 13.1817 k = 0.6247 0.2023-0.0147 ( 1096 PWs) bands (ev): -4.8151 -4.8145 -2.1000 -2.0840 2.6057 2.8266 3.2484 3.4756 5.9489 6.0885 7.3581 7.3844 10.1398 10.2989 10.6428 10.8160 13.2427 13.2649 k = 0.6182 0.2064-0.0036 ( 1096 PWs) bands (ev): -4.8401 -4.8395 -2.1305 -2.1157 2.7296 2.9492 3.3801 3.6082 5.9405 6.0866 7.3354 7.3635 9.9444 10.0979 10.4719 10.6401 13.3318 13.3554 k = 0.6116 0.2104 0.0074 ( 1096 PWs) bands (ev): -4.8644 -4.8638 -2.1602 -2.1465 2.8578 3.0763 3.5138 3.7431 5.9330 6.0861 7.3130 7.3431 9.7460 9.8934 10.2968 10.4596 13.4275 13.4522 k = 0.6050 0.2145 0.0184 ( 1096 PWs) bands (ev): -4.8879 -4.8872 -2.1889 -2.1763 2.9899 3.2075 3.6491 3.8795 5.9268 6.0874 7.2911 7.3233 9.5454 9.6865 10.1184 10.2754 13.5288 13.5547 k = 0.5985 0.2185 0.0295 ( 1096 PWs) bands (ev): -4.9105 -4.9098 -2.2164 -2.2049 3.1256 3.3423 3.7856 4.0171 5.9224 6.0911 7.2698 7.3044 9.3437 9.4779 9.9374 10.0884 13.6352 13.6620 k = 0.5919 0.2226 0.0405 ( 1092 PWs) bands (ev): -4.9320 -4.9313 -2.2427 -2.2321 3.2644 3.4801 3.9228 4.1550 5.9205 6.0976 7.2491 7.2864 9.1417 9.2686 9.7547 9.8993 13.7458 13.7734 k = 0.5853 0.2266 0.0516 ( 1096 PWs) bands (ev): -4.9524 -4.9517 -2.2675 -2.2580 3.4058 3.6204 4.0601 4.2925 5.9216 6.1078 7.2291 7.2694 8.9402 9.0592 9.5708 9.7088 13.8600 13.8882 k = 0.5788 0.2307 0.0626 ( 1098 PWs) bands (ev): -4.9716 -4.9709 -2.2909 -2.2823 3.5491 3.7624 4.1970 4.4285 5.9267 6.1221 7.2099 7.2537 8.7401 8.8504 9.3866 9.5177 13.9768 14.0056 k = 0.5722 0.2347 0.0736 ( 1100 PWs) bands (ev): -4.9895 -4.9888 -2.3127 -2.3050 3.6937 3.9050 4.3329 4.5616 5.9369 6.1416 7.1914 7.2393 8.5424 8.6431 9.2026 9.3265 14.0955 14.1246 k = 0.5656 0.2388 0.0847 ( 1094 PWs) bands (ev): -5.0061 -5.0054 -2.3329 -2.3259 3.8386 4.0469 4.4672 4.6904 5.9534 6.1671 7.1737 7.2263 8.3482 8.4382 9.0197 9.1361 14.2150 14.2443 k = 0.5591 0.2428 0.0957 ( 1096 PWs) bands (ev): -5.0212 -5.0206 -2.3513 -2.3451 3.9827 4.1864 4.5994 4.8132 5.9777 6.1995 7.1567 7.2150 8.1589 8.2365 8.8387 8.9471 14.3342 14.3634 k = 0.5525 0.2468 0.1067 ( 1094 PWs) bands (ev): -5.0349 -5.0344 -2.3679 -2.3625 4.1244 4.3210 4.7292 4.9280 6.0110 6.2395 7.1401 7.2055 7.9764 8.0394 8.6605 8.7603 14.4516 14.4804 k = 0.5459 0.2509 0.1178 ( 1096 PWs) bands (ev): -5.0471 -5.0466 -2.3826 -2.3779 4.2618 4.4477 4.8566 5.0334 6.0542 6.2875 7.1238 7.1981 7.8029 7.8486 8.4863 8.5768 14.5654 14.5934 k = 0.5394 0.2549 0.1288 ( 1096 PWs) bands (ev): -5.0578 -5.0573 -2.3954 -2.3915 4.3923 4.5630 4.9815 5.1288 6.1071 6.3429 7.1073 7.1929 7.6418 7.6669 8.3176 8.3979 14.6737 14.7003 k = 0.5328 0.2590 0.1399 ( 1098 PWs) bands (ev): -5.0668 -5.0665 -2.4063 -2.4030 4.5127 4.6629 5.1030 5.2146 6.1674 6.4033 7.0898 7.1904 7.4965 7.4996 8.1564 8.2254 14.7739 14.7984 k = 0.5263 0.2630 0.1509 ( 1092 PWs) bands (ev): -5.0743 -5.0740 -2.4151 -2.4126 4.6195 4.7443 5.2186 5.2920 6.2312 6.4630 7.0704 7.1910 7.3501 7.3772 8.0057 8.0622 14.8632 14.8846 k = 0.5197 0.2671 0.1619 ( 1092 PWs) bands (ev): -5.0801 -5.0799 -2.4220 -2.4201 4.7091 4.8048 5.3230 5.3618 6.2936 6.5103 7.0495 7.1948 7.2324 7.2870 7.8702 7.9127 14.9382 14.9556 k = 0.5131 0.2711 0.1730 ( 1092 PWs) bands (ev): -5.0842 -5.0841 -2.4268 -2.4256 4.7790 4.8434 5.4076 5.4215 6.3514 6.5279 7.0349 7.1521 7.2014 7.2330 7.7574 7.7851 14.9959 15.0082 k = 0.5066 0.2752 0.1840 ( 1096 PWs) bands (ev): -5.0867 -5.0866 -2.4296 -2.4290 4.8276 4.8599 5.4627 5.4646 6.4058 6.5065 7.0404 7.1011 7.2080 7.2125 7.6799 7.6930 15.0332 15.0396 k = 0.5000 0.2792 0.1950 ( 1098 PWs) bands (ev): -5.0875 -5.0875 -2.4303 -2.4303 4.8546 4.8546 5.4812 5.4812 6.4596 6.4596 7.0651 7.0651 7.2102 7.2102 7.6549 7.6549 15.0481 15.0481 k = 0.5000 0.2792 0.1950 ( 1098 PWs) bands (ev): -5.0875 -5.0875 -2.4303 -2.4303 4.8546 4.8546 5.4812 5.4812 6.4596 6.4596 7.0651 7.0651 7.2102 7.2102 7.6549 7.6549 15.0481 15.0481 k = 0.4889 0.2730 0.1907 ( 1098 PWs) bands (ev): -5.0914 -5.0914 -2.4244 -2.4244 4.8539 4.8539 5.4801 5.4802 6.4580 6.4580 7.0675 7.0675 7.2133 7.2135 7.6581 7.6581 15.0269 15.0269 k = 0.4778 0.2668 0.1864 ( 1098 PWs) bands (ev): -5.1028 -5.1028 -2.4068 -2.4068 4.8516 4.8516 5.4769 5.4770 6.4534 6.4534 7.0749 7.0749 7.2228 7.2232 7.6676 7.6676 14.9670 14.9670 k = 0.4667 0.2606 0.1820 ( 1098 PWs) bands (ev): -5.1215 -5.1215 -2.3778 -2.3778 4.8480 4.8480 5.4716 5.4719 6.4458 6.4458 7.0871 7.0871 7.2386 7.2392 7.6833 7.6833 14.8764 14.8764 k = 0.4556 0.2544 0.1777 ( 1092 PWs) bands (ev): -5.1469 -5.1469 -2.3379 -2.3379 4.8429 4.8429 5.4645 5.4648 6.4353 6.4353 7.1044 7.1044 7.2605 7.2613 7.7049 7.7049 14.7641 14.7641 k = 0.4444 0.2482 0.1734 ( 1092 PWs) bands (ev): -5.1785 -5.1785 -2.2879 -2.2879 4.8366 4.8366 5.4556 5.4560 6.4221 6.4221 7.1266 7.1266 7.2884 7.2894 7.7321 7.7321 14.6374 14.6374 k = 0.4333 0.2420 0.1690 ( 1086 PWs) bands (ev): -5.2155 -5.2155 -2.2283 -2.2283 4.8291 4.8291 5.4452 5.4457 6.4064 6.4064 7.1537 7.1537 7.3220 7.3232 7.7644 7.7644 14.5018 14.5018 k = 0.4222 0.2358 0.1647 ( 1086 PWs) bands (ev): -5.2571 -5.2571 -2.1601 -2.1601 4.8206 4.8206 5.4335 5.4341 6.3882 6.3882 7.1858 7.1858 7.3611 7.3625 7.8015 7.8015 14.3609 14.3609 k = 0.4111 0.2296 0.1604 ( 1080 PWs) bands (ev): -5.3027 -5.3027 -2.0839 -2.0839 4.8111 4.8111 5.4208 5.4214 6.3679 6.3679 7.2227 7.2227 7.4055 7.4070 7.8431 7.8431 14.2174 14.2174 k = 0.4000 0.2234 0.1560 ( 1086 PWs) bands (ev): -5.3515 -5.3515 -2.0005 -2.0005 4.8008 4.8008 5.4072 5.4079 6.3457 6.3457 7.2642 7.2642 7.4547 7.4564 7.8886 7.8886 14.0732 14.0732 k = 0.3889 0.2172 0.1517 ( 1083 PWs) bands (ev): -5.4028 -5.4028 -1.9107 -1.9107 4.7899 4.7899 5.3930 5.3937 6.3216 6.3216 7.3102 7.3102 7.5086 7.5105 7.9380 7.9380 13.9295 13.9295 k = 0.3778 0.2110 0.1474 ( 1083 PWs) bands (ev): -5.4561 -5.4561 -1.8151 -1.8151 4.7785 4.7785 5.3785 5.3792 6.2960 6.2960 7.3605 7.3605 7.5670 7.5690 7.9907 7.9907 13.7875 13.7875 k = 0.3667 0.2047 0.1430 ( 1083 PWs) bands (ev): -5.5108 -5.5108 -1.7143 -1.7143 4.7667 4.7667 5.3636 5.3644 6.2687 6.2687 7.4148 7.4148 7.6295 7.6317 8.0465 8.0465 13.6479 13.6479 k = 0.3556 0.1985 0.1387 ( 1086 PWs) bands (ev): -5.5664 -5.5664 -1.6088 -1.6088 4.7545 4.7545 5.3488 5.3496 6.2400 6.2400 7.4731 7.4731 7.6959 7.6983 8.1052 8.1052 13.5114 13.5114 k = 0.3444 0.1923 0.1344 ( 1086 PWs) bands (ev): -5.6225 -5.6225 -1.4991 -1.4991 4.7422 4.7422 5.3340 5.3348 6.2099 6.2099 7.5350 7.5350 7.7661 7.7686 8.1665 8.1665 13.3787 13.3787 k = 0.3333 0.1861 0.1300 ( 1086 PWs) bands (ev): -5.6787 -5.6787 -1.3856 -1.3856 4.7298 4.7298 5.3195 5.3203 6.1784 6.1784 7.6003 7.6003 7.8397 7.8424 8.2302 8.2302 13.2501 13.2501 k = 0.3222 0.1799 0.1257 ( 1092 PWs) bands (ev): -5.7348 -5.7348 -1.2689 -1.2689 4.7174 4.7174 5.3054 5.3062 6.1455 6.1455 7.6689 7.6689 7.9166 7.9194 8.2961 8.2961 13.1262 13.1262 k = 0.3111 0.1737 0.1214 ( 1092 PWs) bands (ev): -5.7904 -5.7904 -1.1491 -1.1491 4.7051 4.7051 5.2916 5.2924 6.1112 6.1112 7.7405 7.7405 7.9966 7.9996 8.3639 8.3639 13.0074 13.0074 k = 0.3000 0.1675 0.1170 ( 1092 PWs) bands (ev): -5.8452 -5.8452 -1.0268 -1.0268 4.6928 4.6928 5.2784 5.2792 6.0753 6.0753 7.8148 7.8148 8.0795 8.0826 8.4335 8.4335 12.8940 12.8940 k = 0.2889 0.1613 0.1127 ( 1092 PWs) bands (ev): -5.8992 -5.8992 -0.9023 -0.9023 4.6807 4.6807 5.2658 5.2666 6.0380 6.0380 7.8918 7.8918 8.1651 8.1683 8.5046 8.5046 12.7864 12.7864 k = 0.2778 0.1551 0.1084 ( 1092 PWs) bands (ev): -5.9521 -5.9521 -0.7757 -0.7757 4.6687 4.6687 5.2538 5.2546 5.9990 5.9990 7.9710 7.9710 8.2532 8.2566 8.5771 8.5771 12.6850 12.6850 k = 0.2667 0.1489 0.1040 ( 1095 PWs) bands (ev): -6.0037 -6.0037 -0.6475 -0.6475 4.6570 4.6570 5.2424 5.2432 5.9583 5.9583 8.0523 8.0523 8.3436 8.3472 8.6507 8.6507 12.5900 12.5900 k = 0.2556 0.1427 0.0997 ( 1089 PWs) bands (ev): -6.0539 -6.0539 -0.5180 -0.5180 4.6453 4.6453 5.2318 5.2325 5.9160 5.9160 8.1354 8.1354 8.4362 8.4399 8.7252 8.7252 12.5018 12.5018 k = 0.2444 0.1365 0.0954 ( 1095 PWs) bands (ev): -6.1026 -6.1026 -0.3874 -0.3874 4.6338 4.6338 5.2218 5.2225 5.8719 5.8719 8.2201 8.2201 8.5306 8.5345 8.8004 8.8004 12.4207 12.4207 k = 0.2333 0.1303 0.0910 ( 1098 PWs) bands (ev): -6.1496 -6.1496 -0.2560 -0.2560 4.6224 4.6224 5.2125 5.2133 5.8261 5.8261 8.3060 8.3060 8.6268 8.6308 8.8761 8.8761 12.3469 12.3469 k = 0.2222 0.1241 0.0867 ( 1098 PWs) bands (ev): -6.1949 -6.1949 -0.1243 -0.1243 4.6110 4.6110 5.2040 5.2047 5.7786 5.7786 8.3928 8.3928 8.7244 8.7286 8.9521 8.9521 12.2809 12.2809 k = 0.2111 0.1179 0.0823 ( 1104 PWs) bands (ev): -6.2384 -6.2384 0.0076 0.0076 4.5995 4.5995 5.1961 5.1968 5.7294 5.7294 8.4801 8.4801 8.8232 8.8275 9.0281 9.0281 12.2224 12.2224 k = 0.2000 0.1117 0.0780 ( 1110 PWs) bands (ev): -6.2800 -6.2800 0.1393 0.1393 4.5879 4.5879 5.1889 5.1895 5.6786 5.6786 8.5677 8.5677 8.9229 8.9274 9.1038 9.1038 12.1718 12.1718 k = 0.1889 0.1055 0.0737 ( 1110 PWs) bands (ev): -6.3197 -6.3197 0.2704 0.2704 4.5760 4.5760 5.1824 5.1830 5.6265 5.6265 8.6549 8.6549 9.0232 9.0279 9.1792 9.1792 12.1292 12.1292 k = 0.1778 0.0993 0.0693 ( 1110 PWs) bands (ev): -6.3573 -6.3573 0.4004 0.4004 4.5638 4.5638 5.1765 5.1770 5.5733 5.5733 8.7415 8.7415 9.1238 9.1286 9.2538 9.2538 12.0946 12.0946 k = 0.1667 0.0931 0.0650 ( 1113 PWs) bands (ev): -6.3928 -6.3928 0.5291 0.5291 4.5509 4.5509 5.1711 5.1717 5.5193 5.5193 8.8267 8.8267 9.2242 9.2292 9.3276 9.3276 12.0679 12.0679 k = 0.1556 0.0869 0.0607 ( 1110 PWs) bands (ev): -6.4263 -6.4263 0.6558 0.6558 4.5373 4.5373 5.1664 5.1669 5.4650 5.4650 8.9100 8.9100 9.3240 9.3291 9.4002 9.4002 12.0490 12.0490 k = 0.1444 0.0807 0.0563 ( 1110 PWs) bands (ev): -6.4576 -6.4576 0.7801 0.7801 4.5227 4.5227 5.1622 5.1627 5.4108 5.4108 8.9909 8.9909 9.4226 9.4279 9.4714 9.4714 12.0375 12.0375 k = 0.1333 0.0745 0.0520 ( 1110 PWs) bands (ev): -6.4867 -6.4867 0.9013 0.9013 4.5069 4.5069 5.1585 5.1589 5.3574 5.3574 9.0686 9.0686 9.5195 9.5249 9.5410 9.5410 12.0331 12.0331 k = 0.1222 0.0682 0.0477 ( 1110 PWs) bands (ev): -6.5135 -6.5135 1.0189 1.0189 4.4898 4.4898 5.1552 5.1557 5.3054 5.3054 9.1424 9.1424 9.6087 9.6087 9.6141 9.6195 12.0352 12.0352 k = 0.1111 0.0620 0.0433 ( 1110 PWs) bands (ev): -6.5381 -6.5381 1.1319 1.1319 4.4712 4.4712 5.1524 5.1528 5.2556 5.2556 9.2118 9.2118 9.6741 9.6741 9.7054 9.7108 12.0431 12.0431 k = 0.1000 0.0558 0.0390 ( 1110 PWs) bands (ev): -6.5605 -6.5605 1.2396 1.2396 4.4511 4.4511 5.1500 5.1503 5.2087 5.2087 9.2761 9.2761 9.7367 9.7367 9.7928 9.7982 12.0559 12.0559 k = 0.0889 0.0496 0.0347 ( 1107 PWs) bands (ev): -6.5805 -6.5805 1.3410 1.3410 4.4295 4.4295 5.1479 5.1482 5.1655 5.1655 9.3348 9.3348 9.7960 9.7960 9.8752 9.8804 12.0725 12.0725 k = 0.0778 0.0434 0.0303 ( 1101 PWs) bands (ev): -6.5983 -6.5983 1.4349 1.4349 4.4070 4.4070 5.1267 5.1267 5.1462 5.1465 9.3874 9.3874 9.8514 9.8514 9.9517 9.9567 12.0917 12.0917 k = 0.0667 0.0372 0.0260 ( 1101 PWs) bands (ev): -6.6137 -6.6137 1.5203 1.5203 4.3840 4.3840 5.0927 5.0927 5.1448 5.1450 9.4334 9.4334 9.9019 9.9019 10.0212 10.0258 12.1118 12.1118 k = 0.0556 0.0310 0.0217 ( 1101 PWs) bands (ev): -6.6267 -6.6267 1.5958 1.5958 4.3615 4.3615 5.0638 5.0638 5.1436 5.1438 9.4728 9.4728 9.9468 9.9468 10.0825 10.0867 12.1312 12.1312 k = 0.0444 0.0248 0.0173 ( 1101 PWs) bands (ev): -6.6374 -6.6374 1.6600 1.6600 4.3405 4.3405 5.0403 5.0403 5.1427 5.1428 9.5051 9.5051 9.9851 9.9851 10.1346 10.1382 12.1476 12.1476 k = 0.0333 0.0186 0.0130 ( 1101 PWs) bands (ev): -6.6457 -6.6457 1.7117 1.7117 4.3224 4.3224 5.0221 5.0221 5.1420 5.1421 9.5304 9.5304 10.0160 10.0160 10.1766 10.1794 12.1593 12.1593 k = 0.0222 0.0124 0.0087 ( 1098 PWs) bands (ev): -6.6517 -6.6517 1.7496 1.7496 4.3084 4.3084 5.0093 5.0093 5.1415 5.1416 9.5485 9.5485 10.0387 10.0387 10.2074 10.2093 12.1657 12.1657 k = 0.0111 0.0062 0.0043 ( 1111 PWs) bands (ev): -6.6552 -6.6552 1.7728 1.7728 4.2995 4.2995 5.0016 5.0016 5.1413 5.1413 9.5594 9.5594 10.0526 10.0526 10.2263 10.2273 12.1682 12.1682 k = 0.0000 0.0000 0.0000 ( 1111 PWs) bands (ev): -6.6564 -6.6564 1.7806 1.7806 4.2964 4.2964 4.9991 4.9991 5.1412 5.1412 9.5630 9.5630 10.0572 10.0572 10.2331 10.2331 12.1688 12.1688 k = 0.0000 0.0000 0.0000 ( 1111 PWs) bands (ev): -6.6564 -6.6564 1.7806 1.7806 4.2964 4.2964 4.9991 4.9991 5.1412 5.1412 9.5630 9.5630 10.0572 10.0572 10.2331 10.2331 12.1688 12.1688 k = 0.0066-0.0041-0.0112 ( 1111 PWs) bands (ev): -6.6552 -6.6551 1.7722 1.7761 4.2862 4.3089 4.9918 5.0074 5.1426 5.1429 9.5464 9.5724 10.0420 10.0638 10.2280 10.2285 12.1641 12.1687 k = 0.0133-0.0082-0.0223 ( 1103 PWs) bands (ev): -6.6515 -6.6513 1.7512 1.7590 4.2786 4.3232 4.9863 5.0153 5.1470 5.1492 9.5222 9.5744 10.0169 10.0622 10.2125 10.2163 12.1518 12.1639 k = 0.0199-0.0123-0.0335 ( 1101 PWs) bands (ev): -6.6452 -6.6450 1.7181 1.7294 4.2734 4.3384 4.9824 5.0208 5.1545 5.1619 9.4899 9.5683 9.9804 10.0521 10.1874 10.1996 12.1296 12.1505 k = 0.0266-0.0164-0.0447 ( 1103 PWs) bands (ev): -6.6364 -6.6361 1.6737 1.6880 4.2703 4.3534 4.9793 5.0228 5.1664 5.1822 9.4485 9.5529 9.9308 10.0312 10.1566 10.1819 12.0981 12.1195 k = 0.0332-0.0205-0.0558 ( 1101 PWs) bands (ev): -6.6251 -6.6248 1.6188 1.6356 4.2685 4.3671 4.9760 5.0214 5.1836 5.2103 9.3974 9.5266 9.8677 9.9946 10.1270 10.1659 12.0592 12.0767 k = 0.0399-0.0246-0.0670 ( 1101 PWs) bands (ev): -6.6113 -6.6109 1.5544 1.5731 4.2672 4.3783 4.9719 5.0178 5.2073 5.2453 9.3362 9.4882 9.7913 9.9380 10.1055 10.1536 12.0154 12.0292 k = 0.0465-0.0287-0.0782 ( 1097 PWs) bands (ev): -6.5950 -6.5945 1.4814 1.5016 4.2654 4.3857 4.9667 5.0135 5.2378 5.2861 9.2649 9.4366 9.7030 9.8629 10.0933 10.1458 11.9690 11.9803 k = 0.0531-0.0327-0.0894 ( 1099 PWs) bands (ev): -6.5763 -6.5757 1.4009 1.4220 4.2618 4.3883 4.9608 5.0100 5.2749 5.3317 9.1840 9.3718 9.6043 9.7729 10.0891 10.1426 11.9221 11.9319 k = 0.0598-0.0368-0.1005 ( 1099 PWs) bands (ev): -6.5550 -6.5544 1.3138 1.3354 4.2552 4.3851 4.9552 5.0084 5.3181 5.3812 9.0942 9.2948 9.4967 9.6714 10.0915 10.1441 11.8766 11.8856 k = 0.0664-0.0409-0.1117 ( 1097 PWs) bands (ev): -6.5313 -6.5306 1.2209 1.2428 4.2444 4.3752 4.9511 5.0095 5.3666 5.4341 8.9969 9.2068 9.3819 9.5608 10.0996 10.1500 11.8337 11.8425 k = 0.0731-0.0450-0.1229 ( 1097 PWs) bands (ev): -6.5052 -6.5045 1.1232 1.1450 4.2285 4.3583 4.9497 5.0138 5.4196 5.4898 8.8931 9.1097 9.2613 9.4429 10.1126 10.1600 11.7946 11.8034 k = 0.0797-0.0491-0.1340 ( 1095 PWs) bands (ev): -6.4767 -6.4759 1.0214 1.0429 4.2065 4.3339 4.9520 5.0218 5.4762 5.5475 8.7842 9.0053 9.1361 9.3194 10.1300 10.1739 11.7601 11.7691 k = 0.0864-0.0532-0.1452 ( 1095 PWs) bands (ev): -6.4458 -6.4449 0.9161 0.9372 4.1781 4.3023 4.9586 5.0334 5.5356 5.6070 8.6715 8.8954 9.0076 9.1917 10.1512 10.1914 11.7307 11.7400 k = 0.0930-0.0573-0.1564 ( 1099 PWs) bands (ev): -6.4125 -6.4115 0.8081 0.8286 4.1431 4.2636 4.9696 5.0484 5.5972 5.6677 8.5563 8.7815 8.8768 9.0613 10.1759 10.2124 11.7068 11.7164 k = 0.0996-0.0614-0.1675 ( 1099 PWs) bands (ev): -6.3769 -6.3759 0.6978 0.7177 4.1017 4.2185 4.9850 5.0665 5.6603 5.7292 8.4395 8.6652 8.7448 8.9291 10.2037 10.2365 11.6887 11.6986 k = 0.1063-0.0655-0.1787 ( 1101 PWs) bands (ev): -6.3390 -6.3379 0.5857 0.6051 4.0542 4.1674 5.0041 5.0872 5.7242 5.7910 8.3225 8.5478 8.6123 8.7963 10.2345 10.2636 11.6767 11.6867 k = 0.1129-0.0696-0.1899 ( 1105 PWs) bands (ev): -6.2988 -6.2977 0.4725 0.4912 4.0012 4.1110 5.0265 5.1099 5.7884 5.8527 8.2062 8.4306 8.4804 8.6638 10.2681 10.2937 11.6707 11.6809 k = 0.1196-0.0737-0.2011 ( 1107 PWs) bands (ev): -6.2565 -6.2553 0.3583 0.3766 3.9432 4.0500 5.0514 5.1339 5.8522 5.9136 8.0917 8.3149 8.3498 8.5327 10.3043 10.3266 11.6708 11.6811 k = 0.1262-0.0778-0.2122 ( 1105 PWs) bands (ev): -6.2119 -6.2107 0.2438 0.2615 3.8808 3.9849 5.0780 5.1584 5.9149 5.9731 7.9800 8.2016 8.2218 8.4039 10.3431 10.3623 11.6769 11.6873 k = 0.1329-0.0819-0.2234 ( 1103 PWs) bands (ev): -6.1652 -6.1639 0.1291 0.1464 3.8145 3.9161 5.1055 5.1828 5.9757 6.0305 7.8723 8.0896 8.0996 8.2786 10.3845 10.4007 11.6891 11.6994 k = 0.1395-0.0860-0.2346 ( 1109 PWs) bands (ev): -6.1165 -6.1151 0.0147 0.0316 3.7447 3.8443 5.1328 5.2059 6.0336 6.0847 7.7697 7.9718 7.9928 8.1579 10.4283 10.4418 11.7071 11.7173 k = 0.1461-0.0901-0.2457 ( 1109 PWs) bands (ev): -6.0657 -6.0643 -0.0992 -0.0826 3.6720 3.7697 5.1591 5.2270 6.0871 6.1345 7.6733 7.8557 7.8968 8.0435 10.4745 10.4855 11.7309 11.7410 k = 0.1528-0.0941-0.2569 ( 1109 PWs) bands (ev): -6.0130 -6.0116 -0.2122 -0.1958 3.5968 3.6928 5.1830 5.2449 6.1346 6.1785 7.5842 7.7455 7.8105 7.9372 10.5231 10.5318 11.7603 11.7703 k = 0.1594-0.0982-0.2681 ( 1111 PWs) bands (ev): -5.9584 -5.9570 -0.3241 -0.3079 3.5195 3.6140 5.2034 5.2585 6.1735 6.2152 7.5037 7.6429 7.7358 7.8413 10.5741 10.5809 11.7952 11.8051 k = 0.1661-0.1023-0.2792 ( 1111 PWs) bands (ev): -5.9021 -5.9006 -0.4347 -0.4186 3.4403 3.5336 5.2186 5.2669 6.2009 6.2428 7.4328 7.5498 7.6749 7.7586 10.6272 10.6326 11.8354 11.8451 k = 0.1727-0.1064-0.2904 ( 1109 PWs) bands (ev): -5.8440 -5.8425 -0.5437 -0.5276 3.3597 3.4519 5.2270 5.2692 6.2138 6.2594 7.3725 7.4679 7.6299 7.6922 10.6823 10.6871 11.8808 11.8904 k = 0.1794-0.1105-0.3016 ( 1105 PWs) bands (ev): -5.7844 -5.7829 -0.6509 -0.6346 3.2780 3.3691 5.2265 5.2651 6.2099 6.2628 7.3240 7.3991 7.6026 7.6449 10.7395 10.7445 11.9312 11.9406 k = 0.1860-0.1146-0.3128 ( 1107 PWs) bands (ev): -5.7233 -5.7218 -0.7559 -0.7395 3.1953 3.2856 5.2152 5.2546 6.1883 6.2509 7.2883 7.3449 7.5933 7.6188 10.7986 10.8045 11.9865 11.9957 k = 0.1926-0.1187-0.3239 ( 1105 PWs) bands (ev): -5.6609 -5.6593 -0.8587 -0.8421 3.1121 3.2016 5.1923 5.2370 6.1497 6.2226 7.2666 7.3064 7.6007 7.6155 10.8599 10.8670 12.0465 12.0556 k = 0.1993-0.1228-0.3351 ( 1105 PWs) bands (ev): -5.5973 -5.5957 -0.9589 -0.9420 3.0285 3.1172 5.1582 5.2116 6.0959 6.1783 7.2595 7.2843 7.6210 7.6360 10.9234 10.9317 12.1111 12.1200 k = 0.2059-0.1269-0.3463 ( 1105 PWs) bands (ev): -5.5327 -5.5311 -1.0563 -1.0392 2.9447 3.0329 5.1140 5.1776 6.0295 6.1197 7.2668 7.2787 7.6543 7.6758 10.9891 10.9987 12.1801 12.1889 k = 0.2126-0.1310-0.3574 ( 1103 PWs) bands (ev): -5.4673 -5.4656 -1.1507 -1.1332 2.8609 2.9486 5.0609 5.1348 5.9532 6.0495 7.2839 7.2931 7.7013 7.7293 11.0570 11.0678 12.2535 12.2622 k = 0.2192-0.1351-0.3686 ( 1101 PWs) bands (ev): -5.4012 -5.3995 -1.2418 -1.2239 2.7774 2.8647 5.0001 5.0839 5.8696 5.9702 7.3087 7.3274 7.7603 7.7937 11.1269 11.1389 12.3311 12.3397 k = 0.2259-0.1392-0.3798 ( 1101 PWs) bands (ev): -5.3346 -5.3330 -1.3294 -1.3110 2.6944 2.7812 4.9330 5.0257 5.7806 5.8844 7.3455 7.3747 7.8291 7.8670 11.1987 11.2119 12.4128 12.4213 k = 0.2325-0.1433-0.3909 ( 1101 PWs) bands (ev): -5.2680 -5.2663 -1.4131 -1.3943 2.6119 2.6984 4.8607 4.9613 5.6880 5.7940 7.3940 7.4329 7.9062 7.9477 11.2725 11.2867 12.4986 12.5069 k = 0.2391-0.1474-0.4021 ( 1101 PWs) bands (ev): -5.2014 -5.1998 -1.4927 -1.4733 2.5302 2.6165 4.7844 4.8918 5.5931 5.7005 7.4530 7.5007 7.9900 8.0345 11.3480 11.3633 12.5882 12.5964 k = 0.2458-0.1515-0.4133 ( 1105 PWs) bands (ev): -5.1353 -5.1337 -1.5679 -1.5479 2.4494 2.5355 4.7051 4.8182 5.4969 5.6052 7.5213 7.5769 8.0795 8.1268 11.4252 11.4415 12.6816 12.6898 k = 0.2524-0.1555-0.4244 ( 1105 PWs) bands (ev): -5.0700 -5.0684 -1.6383 -1.6177 2.3696 2.4556 4.6235 4.7417 5.4001 5.5091 7.5980 7.6606 8.1740 8.2237 11.5039 11.5211 12.7788 12.7869 k = 0.2591-0.1596-0.4356 ( 1105 PWs) bands (ev): -5.0058 -5.0042 -1.7036 -1.6823 2.2910 2.3769 4.5406 4.6629 5.3034 5.4127 7.6821 7.7510 8.2727 8.3247 11.5839 11.6021 12.8796 12.8876 k = 0.2657-0.1637-0.4468 ( 1109 PWs) bands (ev): -4.9433 -4.9416 -1.7633 -1.7413 2.2137 2.2996 4.4568 4.5828 5.2070 5.3165 7.7727 7.8475 8.3752 8.4294 11.6652 11.6843 12.9838 12.9918 k = 0.2724-0.1678-0.4580 ( 1109 PWs) bands (ev): -4.8827 -4.8810 -1.8171 -1.7943 2.1379 2.2238 4.3728 4.5019 5.1115 5.2211 7.8691 7.9494 8.4810 8.5375 11.7474 11.7676 13.0913 13.0992 k = 0.2790-0.1719-0.4691 ( 1111 PWs) bands (ev): -4.8247 -4.8229 -1.8645 -1.8410 2.0635 2.1495 4.2891 4.4208 5.0169 5.1267 7.9708 8.0562 8.5898 8.6487 11.8305 11.8517 13.2017 13.2095 k = 0.2856-0.1760-0.4803 ( 1113 PWs) bands (ev): -4.7696 -4.7677 -1.9052 -1.8808 1.9908 2.0769 4.2058 4.3400 4.9236 5.0335 8.0772 8.1676 8.7013 8.7628 11.9142 11.9366 13.3141 13.3219 k = 0.2923-0.1801-0.4915 ( 1111 PWs) bands (ev): -4.7179 -4.7160 -1.9388 -1.9135 1.9198 2.0062 4.1235 4.2599 4.8317 4.9418 8.1877 8.2831 8.8154 8.8796 11.9982 12.0220 13.4262 13.4342 k = 0.2989-0.1842-0.5026 ( 1107 PWs) bands (ev): -4.6701 -4.6681 -1.9648 -1.9386 1.8507 1.9372 4.0423 4.1807 4.7414 4.8516 8.3020 8.4025 8.9316 8.9988 12.0821 12.1077 13.5249 13.5362 k = 0.3056-0.1883-0.5138 ( 1105 PWs) bands (ev): -4.6267 -4.6246 -1.9829 -1.9557 1.7835 1.8703 3.9626 4.1028 4.6526 4.7631 8.4196 8.5253 9.0498 9.1204 12.1655 12.1935 13.5117 13.5387 k = 0.3122-0.1924-0.5250 ( 1105 PWs) bands (ev): -4.5879 -4.5857 -1.9929 -1.9648 1.7183 1.8054 3.8844 4.0264 4.5655 4.6763 8.5400 8.6513 9.1698 9.2443 12.2472 12.2790 13.3119 13.3398 k = 0.3189-0.1965-0.5361 ( 1105 PWs) bands (ev): -4.5541 -4.5518 -1.9946 -1.9656 1.6552 1.7427 3.8079 3.9517 4.4802 4.5914 8.6630 8.7802 9.2914 9.3702 12.3252 12.3635 13.0753 13.1061 k = 0.3255-0.2006-0.5473 ( 1101 PWs) bands (ev): -4.5254 -4.5229 -1.9881 -1.9580 1.5943 1.6822 3.7334 3.8789 4.3967 4.5084 8.7879 8.9116 9.4142 9.4980 12.3922 12.4449 12.8386 12.8811 k = 0.3321-0.2047-0.5585 ( 1105 PWs) bands (ev): -4.5018 -4.4993 -1.9733 -1.9423 1.5356 1.6240 3.6609 3.8080 4.3149 4.4273 8.9142 9.0452 9.5379 9.6276 12.4129 12.4997 12.6308 12.7054 k = 0.3388-0.2088-0.5697 ( 1103 PWs) bands (ev): -4.4833 -4.4808 -1.9507 -1.9187 1.4793 1.5681 3.5905 3.7393 4.2351 4.3481 9.0414 9.1806 9.6622 9.7589 12.2968 12.3447 12.6369 12.6714 k = 0.3454-0.2129-0.5808 ( 1103 PWs) bands (ev): -4.4697 -4.4672 -1.9205 -1.8876 1.4255 1.5148 3.5223 3.6728 4.1571 4.2709 9.1687 9.3173 9.7864 9.8918 12.1003 12.1248 12.7135 12.7240 k = 0.3521-0.2170-0.5920 ( 1103 PWs) bands (ev): -4.4606 -4.4581 -1.8833 -1.8496 1.3742 1.4639 3.4565 3.6087 4.0809 4.1956 9.2949 9.4546 9.9099 10.0259 11.8927 11.9084 12.7934 12.7949 k = 0.3587-0.2210-0.6032 ( 1103 PWs) bands (ev): -4.4558 -4.4533 -1.8398 -1.8052 1.3255 1.4156 3.3930 3.5469 4.0067 4.1224 9.4187 9.5916 10.0314 10.1613 11.6896 11.7012 12.8699 12.8730 k = 0.3654-0.2251-0.6143 ( 1103 PWs) bands (ev): -4.4546 -4.4522 -1.7907 -1.7552 1.2795 1.3700 3.3319 3.4875 3.9345 4.0512 9.5379 9.7266 10.1492 10.2977 11.4965 11.5073 12.9455 12.9513 k = 0.3720-0.2292-0.6255 ( 1103 PWs) bands (ev): -4.4567 -4.4544 -1.7367 -1.7004 1.2363 1.3271 3.2734 3.4306 3.8642 3.9820 9.6492 9.8568 10.2601 10.4349 11.3174 11.3331 13.0204 13.0278 k = 0.6280 0.0500-0.4305 ( 1103 PWs) bands (ev): -4.4567 -4.4544 -1.7367 -1.7004 1.2363 1.3271 3.2734 3.4306 3.8642 3.9820 9.6492 9.8568 10.2601 10.4349 11.3174 11.3331 13.0204 13.0278 k = 0.6216 0.0614-0.4305 ( 1103 PWs) bands (ev): -4.4613 -4.4592 -1.6808 -1.6438 1.1974 1.2884 3.2195 3.3781 3.7984 3.9172 9.7443 9.9719 10.3559 10.5677 11.1634 11.1943 13.0911 13.0996 k = 0.6152 0.0729-0.4305 ( 1103 PWs) bands (ev): -4.4681 -4.4661 -1.6220 -1.5844 1.1613 1.2523 3.1680 3.3280 3.7345 3.8544 9.8199 10.0644 10.4370 10.7006 11.0353 11.0998 13.1599 13.1692 k = 0.6088 0.0844-0.4305 ( 1109 PWs) bands (ev): -4.4766 -4.4747 -1.5609 -1.5227 1.1279 1.2188 3.1190 3.2801 3.6727 3.7935 9.8664 10.1104 10.5095 10.8327 10.9441 11.0669 13.2266 13.2364 k = 0.6024 0.0958-0.4305 ( 1105 PWs) bands (ev): -4.4863 -4.4846 -1.4983 -1.4597 1.0975 1.1880 3.0726 3.2345 3.6130 3.7347 9.8738 10.0893 10.5935 10.8920 10.9710 11.0958 13.2909 13.3011 k = 0.5960 0.1073-0.4305 ( 1105 PWs) bands (ev): -4.4970 -4.4954 -1.4350 -1.3961 1.0700 1.1599 3.0287 3.1910 3.5556 3.6778 9.8396 10.0129 10.6959 10.8946 11.1019 11.1673 13.3526 13.3629 k = 0.5896 0.1187-0.4305 ( 1107 PWs) bands (ev): -4.5084 -4.5069 -1.3716 -1.3327 1.0456 1.1344 2.9876 3.1497 3.5007 3.6231 9.7717 9.9070 10.8094 10.9355 11.2336 11.2622 13.4114 13.4217 k = 0.5832 0.1302-0.4305 ( 1103 PWs) bands (ev): -4.5200 -4.5187 -1.3090 -1.2702 1.0242 1.1115 2.9493 3.1105 3.4485 3.5705 9.6828 9.7897 10.9265 11.0029 11.3643 11.3691 13.4671 13.4774 k = 0.5768 0.1417-0.4305 ( 1105 PWs) bands (ev): -4.5317 -4.5305 -1.2477 -1.2094 1.0059 1.0912 2.9138 3.0731 3.3993 3.5202 9.5839 9.6701 11.0431 11.0856 11.4821 11.4933 13.5196 13.5297 k = 0.5704 0.1531-0.4305 ( 1105 PWs) bands (ev): -4.5432 -4.5421 -1.1885 -1.1509 0.9907 1.0734 2.8813 3.0374 3.3535 3.4723 9.4823 9.5532 11.1562 11.1762 11.5978 11.6198 13.5687 13.5785 k = 0.5640 0.1646-0.4305 ( 1107 PWs) bands (ev): -4.5543 -4.5533 -1.1319 -1.0955 0.9785 1.0579 2.8518 3.0034 3.3113 3.4269 9.3827 9.4419 11.2626 11.2708 11.7139 11.7430 13.6142 13.6236 k = 0.5576 0.1760-0.4305 ( 1105 PWs) bands (ev): -4.5648 -4.5640 -1.0785 -1.0438 0.9692 1.0445 2.8256 2.9708 3.2732 3.3841 9.2881 9.3380 11.3577 11.3689 11.8287 11.8620 13.6561 13.6649 k = 0.5512 0.1875-0.4305 ( 1103 PWs) bands (ev): -4.5746 -4.5739 -1.0290 -0.9963 0.9627 1.0330 2.8028 2.9396 3.2395 3.3442 9.2005 9.2426 11.4460 11.4625 11.9403 11.9754 13.6941 13.7022 k = 0.5448 0.1990-0.4305 ( 1104 PWs) bands (ev): -4.5835 -4.5829 -0.9838 -0.9537 0.9588 1.0232 2.7835 2.9097 3.2106 3.3073 9.1212 9.1566 11.5281 11.5477 12.0469 12.0819 13.7281 13.7355 k = 0.5384 0.2104-0.4305 ( 1106 PWs) bands (ev): -4.5915 -4.5909 -0.9433 -0.9163 0.9573 1.0148 2.7680 2.8813 3.1866 3.2736 9.0512 9.0806 11.6028 11.6233 12.1465 12.1797 13.7580 13.7646 k = 0.5320 0.2219-0.4305 ( 1106 PWs) bands (ev): -4.5983 -4.5979 -0.9079 -0.8845 0.9577 1.0074 2.7563 2.8546 3.1678 3.2433 8.9913 9.0152 11.6688 11.6883 12.2370 12.2670 13.7838 13.7894 k = 0.5256 0.2334-0.4305 ( 1104 PWs) bands (ev): -4.6041 -4.6037 -0.8780 -0.8586 0.9598 1.0008 2.7486 2.8299 3.1541 3.2166 8.9420 8.9608 11.7250 11.7421 12.3161 12.3416 13.8052 13.8098 k = 0.5192 0.2448-0.4305 ( 1104 PWs) bands (ev): -4.6086 -4.6083 -0.8539 -0.8389 0.9632 0.9948 2.7450 2.8076 3.1456 3.1936 8.9038 8.9177 11.7703 11.7841 12.3815 12.4016 13.8221 13.8256 k = 0.5128 0.2563-0.4305 ( 1102 PWs) bands (ev): -4.6118 -4.6116 -0.8357 -0.8255 0.9676 0.9890 2.7456 2.7881 3.1420 3.1746 8.8769 8.8861 11.8040 11.8136 12.4311 12.4450 13.8345 13.8368 k = 0.5064 0.2677-0.4305 ( 1108 PWs) bands (ev): -4.6137 -4.6136 -0.8236 -0.8185 0.9725 0.9833 2.7504 2.7719 3.1433 3.1598 8.8615 8.8661 11.8256 11.8305 12.4632 12.4702 13.8422 13.8433 k = 0.5000 0.2792-0.4305 ( 1106 PWs) bands (ev): -4.6143 -4.6143 -0.8179 -0.8179 0.9778 0.9778 2.7592 2.7592 3.1493 3.1493 8.8579 8.8579 11.8344 11.8344 12.4764 12.4764 13.8451 13.8451 k = 0.5000 0.2792-0.4305 ( 1106 PWs) bands (ev): -4.6143 -4.6143 -0.8179 -0.8179 0.9778 0.9778 2.7592 2.7592 3.1493 3.1493 8.8579 8.8579 11.8344 11.8344 12.4764 12.4764 13.8451 13.8451 k = 0.5071 0.2832-0.4196 ( 1104 PWs) bands (ev): -4.6138 -4.6138 -0.8241 -0.8193 0.9719 0.9838 2.7587 2.7670 3.1513 3.1521 8.8630 8.8630 11.8260 11.8264 12.4688 12.4691 13.8418 13.8428 k = 0.5142 0.2871-0.4088 ( 1106 PWs) bands (ev): -4.6123 -4.6121 -0.8377 -0.8282 0.9661 0.9895 2.7655 2.7819 3.1583 3.1599 8.8781 8.8781 11.8013 11.8020 12.4467 12.4472 13.8329 13.8349 k = 0.5213 0.2911-0.3980 ( 1106 PWs) bands (ev): -4.6096 -4.6094 -0.8586 -0.8447 0.9609 0.9952 2.7794 2.8032 3.1704 3.1725 8.9032 8.9032 11.7607 11.7617 12.4108 12.4115 13.8184 13.8213 k = 0.5284 0.2951-0.3871 ( 1108 PWs) bands (ev): -4.6060 -4.6057 -0.8864 -0.8684 0.9569 1.0011 2.7998 2.8303 3.1878 3.1902 8.9380 8.9381 11.7052 11.7064 12.3624 12.3635 13.7984 13.8023 k = 0.5356 0.2991-0.3763 ( 1110 PWs) bands (ev): -4.6014 -4.6011 -0.9206 -0.8992 0.9543 1.0074 2.8260 2.8621 3.2108 3.2131 8.9824 8.9825 11.6357 11.6371 12.3031 12.3046 13.7732 13.7780 k = 0.5427 0.3030-0.3655 ( 1110 PWs) bands (ev): -4.5960 -4.5956 -0.9609 -0.9365 0.9539 1.0146 2.8571 2.8977 3.2395 3.2412 9.0361 9.0361 11.5536 11.5551 12.2346 12.2364 13.7429 13.7484 k = 0.5498 0.3070-0.3546 ( 1109 PWs) bands (ev): -4.5898 -4.5893 -1.0067 -0.9798 0.9559 1.0230 2.8923 2.9362 3.2743 3.2748 9.0985 9.0985 11.4603 11.4618 12.1586 12.1608 13.7076 13.7139 k = 0.5569 0.3110-0.3438 ( 1106 PWs) bands (ev): -4.5830 -4.5824 -1.0573 -1.0285 0.9607 1.0332 2.9307 2.9766 3.3139 3.3151 9.1689 9.1690 11.3573 11.3588 12.0768 12.0793 13.6676 13.6745 k = 0.5640 0.3149-0.3329 ( 1106 PWs) bands (ev): -4.5757 -4.5750 -1.1121 -1.0819 0.9687 1.0453 2.9717 3.0183 3.3584 3.3620 9.2466 9.2468 11.2461 11.2476 11.9908 11.9937 13.6231 13.6306 k = 0.5711 0.3189-0.3221 ( 1106 PWs) bands (ev): -4.5681 -4.5673 -1.1703 -1.1391 0.9799 1.0597 3.0146 3.0611 3.4083 3.4147 9.3306 9.3309 11.1282 11.1296 11.9024 11.9058 13.5743 13.5822 k = 0.5782 0.3229-0.3113 ( 1104 PWs) bands (ev): -4.5604 -4.5596 -1.2312 -1.1995 0.9945 1.0767 3.0591 3.1047 3.4632 3.4727 9.4193 9.4197 11.0050 11.0063 11.8138 11.8175 13.5213 13.5297 k = 0.5853 0.3269-0.3004 ( 1106 PWs) bands (ev): -4.5528 -4.5519 -1.2939 -1.2620 1.0124 1.0964 3.1051 3.1492 3.5227 3.5355 9.5106 9.5112 10.8781 10.8793 11.7270 11.7311 13.4646 13.4732 k = 0.5924 0.3308-0.2896 ( 1106 PWs) bands (ev): -4.5456 -4.5446 -1.3577 -1.3258 1.0338 1.1189 3.1524 3.1949 3.5866 3.6025 9.6018 9.6024 10.7490 10.7499 11.6452 11.6495 13.4042 13.4131 k = 0.5996 0.3348-0.2788 ( 1103 PWs) bands (ev): -4.5391 -4.5381 -1.4218 -1.3901 1.0585 1.1443 3.2012 3.2418 3.6542 3.6732 9.6886 9.6893 10.6193 10.6200 11.5719 11.5764 13.3405 13.3495 k = 0.6067 0.3388-0.2679 ( 1103 PWs) bands (ev): -4.5335 -4.5325 -1.4853 -1.4539 1.0865 1.1725 3.2514 3.2903 3.7252 3.7470 9.7649 9.7655 10.4914 10.4918 11.5120 11.5166 13.2737 13.2828 k = 0.6138 0.3427-0.2571 ( 1104 PWs) bands (ev): -4.5294 -4.5282 -1.5473 -1.5165 1.1177 1.2037 3.3033 3.3405 3.7992 3.8235 9.8219 9.8221 10.3689 10.3691 11.4717 11.4762 13.2041 13.2131 k = 0.6209 0.3467-0.2463 ( 1105 PWs) bands (ev): -4.5269 -4.5258 -1.6071 -1.5770 1.1520 1.2379 3.3569 3.3926 3.8759 3.9023 9.8464 9.8472 10.2579 10.2588 11.4579 11.4620 13.1320 13.1407 k = 0.6280 0.3507-0.2354 ( 1105 PWs) bands (ev): -4.5266 -4.5254 -1.6639 -1.6345 1.1893 1.2748 3.4123 3.4466 3.9548 3.9833 9.8251 9.8269 10.1670 10.1685 11.4767 11.4800 13.0576 13.0660 k = 0.6280 0.3507-0.2354 ( 1105 PWs) bands (ev): -4.5266 -4.5254 -1.6639 -1.6345 1.1893 1.2748 3.4123 3.4466 3.9548 3.9833 9.8251 9.8269 10.1670 10.1685 11.4767 11.4800 13.0576 13.0660 k = 0.6242 0.3486-0.2228 ( 1103 PWs) bands (ev): -4.5323 -4.5313 -1.6887 -1.6591 1.2060 1.2937 3.4453 3.4798 4.0026 4.0331 9.8002 9.8013 10.1339 10.1354 11.5081 11.5100 13.0385 13.0426 k = 0.6205 0.3465-0.2101 ( 1103 PWs) bands (ev): -4.5414 -4.5405 -1.7140 -1.6844 1.2335 1.3230 3.4805 3.5152 4.0528 4.0854 9.7590 9.7592 10.1037 10.1054 11.5486 11.5491 12.9988 13.0000 k = 0.6167 0.3444-0.1974 ( 1103 PWs) bands (ev): -4.5535 -4.5527 -1.7400 -1.7108 1.2717 1.3629 3.5180 3.5528 4.1053 4.1401 9.7034 9.7040 10.0727 10.0746 11.5978 11.5987 12.9350 12.9421 k = 0.6129 0.3423-0.1848 ( 1101 PWs) bands (ev): -4.5682 -4.5676 -1.7669 -1.7382 1.3205 1.4131 3.5576 3.5927 4.1602 4.1971 9.6371 9.6385 10.0370 10.0396 11.6563 11.6589 12.8519 12.8656 k = 0.6092 0.3402-0.1721 ( 1100 PWs) bands (ev): -4.5853 -4.5848 -1.7947 -1.7668 1.3795 1.4734 3.5994 3.6349 4.2174 4.2565 9.5628 9.5649 9.9941 9.9977 11.7246 11.7289 12.7508 12.7716 k = 0.6054 0.3381-0.1595 ( 1100 PWs) bands (ev): -4.6044 -4.6040 -1.8235 -1.7965 1.4485 1.5436 3.6435 3.6793 4.2769 4.3182 9.4822 9.4849 9.9427 9.9475 11.8021 11.8083 12.6333 12.6615 k = 0.6016 0.3360-0.1468 ( 1100 PWs) bands (ev): -4.6252 -4.6249 -1.8532 -1.8272 1.5269 1.6232 3.6896 3.7259 4.3388 4.3822 9.3965 9.3998 9.8823 9.8886 11.8873 11.8963 12.5012 12.5374 k = 0.5979 0.3339-0.1341 ( 1098 PWs) bands (ev): -4.6473 -4.6472 -1.8836 -1.8588 1.6145 1.7119 3.7379 3.7747 4.4028 4.4486 9.3065 9.3104 9.8128 9.8208 11.9772 11.9906 12.3574 12.4031 k = 0.5941 0.3318-0.1215 ( 1098 PWs) bands (ev): -4.6706 -4.6706 -1.9147 -1.8911 1.7105 1.8092 3.7883 3.8257 4.4691 4.5174 9.2129 9.2173 9.7348 9.7446 12.0564 12.0772 12.2167 12.2746 k = 0.5904 0.3297-0.1088 ( 1096 PWs) bands (ev): -4.6948 -4.6947 -1.9462 -1.9239 1.8146 1.9145 3.8407 3.8789 4.5376 4.5885 9.1162 9.1211 9.6488 9.6605 12.0040 12.0240 12.2319 12.2534 k = 0.5866 0.3276-0.0962 ( 1098 PWs) bands (ev): -4.7196 -4.7193 -1.9780 -1.9570 1.9261 2.0275 3.8951 3.9341 4.6084 4.6619 9.0169 9.0222 9.5555 9.5691 11.8320 11.8726 12.3425 12.3473 k = 0.5828 0.3254-0.0835 ( 1099 PWs) bands (ev): -4.7446 -4.7443 -2.0099 -1.9902 2.0446 2.1477 3.9514 3.9914 4.6813 4.7376 8.9152 8.9211 9.4556 9.4712 11.6456 11.6949 12.4644 12.4649 k = 0.5791 0.3233-0.0708 ( 1099 PWs) bands (ev): -4.7698 -4.7694 -2.0416 -2.0232 2.1696 2.2745 4.0096 4.0507 4.7563 4.8157 8.8118 8.8181 9.3499 9.3674 11.4507 11.5059 12.5903 12.5938 k = 0.5753 0.3212-0.0582 ( 1098 PWs) bands (ev): -4.7949 -4.7944 -2.0730 -2.0559 2.3005 2.4074 4.0695 4.1120 4.8335 4.8962 8.7069 8.7135 9.2390 9.2584 11.2492 11.3091 12.7220 12.7277 k = 0.5715 0.3191-0.0455 ( 1094 PWs) bands (ev): -4.8197 -4.8192 -2.1039 -2.0880 2.4367 2.5461 4.1312 4.1751 4.9128 4.9790 8.6009 8.6079 9.1237 9.1448 11.0424 11.1063 12.8583 12.8658 k = 0.5678 0.3170-0.0329 ( 1094 PWs) bands (ev): -4.8441 -4.8435 -2.1341 -2.1194 2.5779 2.6899 4.1945 4.2401 4.9941 5.0642 8.4943 8.5016 9.0046 9.0272 10.8315 10.8989 12.9983 13.0076 k = 0.5640 0.3149-0.0202 ( 1096 PWs) bands (ev): -4.8678 -4.8672 -2.1635 -2.1499 2.7233 2.8385 4.2593 4.3067 5.0774 5.1517 8.3874 8.3950 8.8823 8.9061 10.6175 10.6880 13.1414 13.1524 k = 0.5602 0.3128-0.0075 ( 1096 PWs) bands (ev): -4.8908 -4.8901 -2.1919 -2.1794 2.8726 2.9912 4.3254 4.3750 5.1626 5.2416 8.2806 8.2884 8.7572 8.7820 10.4014 10.4746 13.2868 13.2995 k = 0.5565 0.3107 0.0051 ( 1100 PWs) bands (ev): -4.9130 -4.9123 -2.2191 -2.2076 3.0250 3.1476 4.3928 4.4448 5.2496 5.3338 8.1745 8.1824 8.6301 8.6555 10.1839 10.2597 13.4339 13.4484 k = 0.5527 0.3086 0.0178 ( 1096 PWs) bands (ev): -4.9341 -4.9334 -2.2450 -2.2346 3.1801 3.3070 4.4614 4.5161 5.3384 5.4284 8.0695 8.0773 8.5013 8.5268 9.9662 10.0442 13.5819 13.5982 k = 0.5489 0.3065 0.0304 ( 1096 PWs) bands (ev): -4.9542 -4.9535 -2.2696 -2.2601 3.3369 3.4687 4.5309 4.5886 5.4287 5.5252 7.9661 7.9736 8.3714 8.3965 9.7490 9.8290 13.7299 13.7481 k = 0.5452 0.3044 0.0431 ( 1096 PWs) bands (ev): -4.9731 -4.9724 -2.2927 -2.2841 3.4949 3.6318 4.6014 4.6623 5.5203 5.6243 7.8649 7.8717 8.2410 8.2648 9.5334 9.6149 13.8770 13.8971 k = 0.5414 0.3023 0.0558 ( 1098 PWs) bands (ev): -4.9908 -4.9901 -2.3143 -2.3065 3.6529 3.7953 4.6728 4.7371 5.6131 5.7254 7.7666 7.7723 8.1106 8.1323 9.3202 9.4027 14.0221 14.0441 k = 0.5376 0.3002 0.0684 ( 1094 PWs) bands (ev): -5.0072 -5.0065 -2.3341 -2.3273 3.8098 3.9578 4.7453 4.8129 5.7065 5.8285 7.6718 7.6757 7.9810 7.9993 9.1106 9.1935 14.1640 14.1877 k = 0.5339 0.2981 0.0811 ( 1094 PWs) bands (ev): -5.0221 -5.0215 -2.3523 -2.3462 3.9642 4.1172 4.8191 4.8897 5.8000 5.9332 7.5815 7.5825 7.8530 7.8666 8.9056 8.9880 14.3014 14.3264 k = 0.5301 0.2960 0.0938 ( 1098 PWs) bands (ev): -5.0356 -5.0351 -2.3687 -2.3633 4.1143 4.2709 4.8951 4.9673 5.8928 6.0389 7.4928 7.4968 7.7277 7.7356 8.7068 8.7874 14.4326 14.4586 k = 0.5264 0.2939 0.1064 ( 1098 PWs) bands (ev): -5.0477 -5.0472 -2.3832 -2.3786 4.2579 4.4152 4.9744 5.0458 5.9838 6.1448 7.4065 7.4190 7.6069 7.6084 8.5155 8.5928 14.5563 14.5826 k = 0.5226 0.2918 0.1191 ( 1100 PWs) bands (ev): -5.0582 -5.0577 -2.3959 -2.3920 4.3923 4.5450 5.0587 5.1250 6.0715 6.2491 7.3222 7.3497 7.4896 7.4925 8.3335 8.4055 14.6708 14.6964 k = 0.5188 0.2897 0.1317 ( 1098 PWs) bands (ev): -5.0671 -5.0667 -2.4066 -2.4034 4.5146 4.6554 5.1488 5.2045 6.1539 6.3486 7.2371 7.2908 7.3869 7.3875 8.1630 8.2275 14.7741 14.7981 k = 0.5151 0.2876 0.1444 ( 1096 PWs) bands (ev): -5.0745 -5.0742 -2.4153 -2.4128 4.6217 4.7424 5.2427 5.2826 6.2287 6.4368 7.1519 7.2441 7.2959 7.3079 8.0069 8.0612 14.8644 14.8856 k = 0.5113 0.2855 0.1571 ( 1094 PWs) bands (ev): -5.0802 -5.0800 -2.4221 -2.4202 4.7107 4.8049 5.3338 5.3562 6.2945 6.5016 7.0794 7.2017 7.2309 7.2541 7.8692 7.9109 14.9393 14.9566 k = 0.5075 0.2834 0.1697 ( 1094 PWs) bands (ev): -5.0843 -5.0841 -2.4269 -2.4256 4.7798 4.8437 5.4113 5.4196 6.3523 6.5264 7.0401 7.1469 7.2110 7.2230 7.7563 7.7838 14.9965 15.0088 k = 0.5038 0.2813 0.1824 ( 1094 PWs) bands (ev): -5.0867 -5.0866 -2.4296 -2.4290 4.8279 4.8600 5.4633 5.4645 6.4062 6.5062 7.0407 7.1006 7.2092 7.2113 7.6796 7.6926 15.0334 15.0398 k = 0.5000 0.2792 0.1950 ( 1098 PWs) bands (ev): -5.0875 -5.0875 -2.4303 -2.4303 4.8546 4.8546 5.4812 5.4812 6.4596 6.4596 7.0651 7.0651 7.2102 7.2102 7.6549 7.6549 15.0481 15.0481 k = 0.5000-0.3081-0.2152 ( 1104 PWs) bands (ev): -4.8442 -4.8442 -2.5235 -2.5235 4.6138 4.6138 5.1681 5.1681 6.4472 6.4472 6.9267 6.9267 7.1337 7.1337 7.2449 7.2449 15.5492 15.5492 k = 0.5080-0.2994-0.2091 ( 1106 PWs) bands (ev): -4.8437 -4.8436 -2.5227 -2.5221 4.5991 4.6096 5.1528 5.1563 6.4036 6.4195 6.9637 6.9714 7.1403 7.1569 7.2538 7.2539 15.5122 15.5131 k = 0.5160-0.2907-0.2030 ( 1104 PWs) bands (ev): -4.8418 -4.8416 -2.5197 -2.5186 4.5652 4.5864 5.1123 5.1201 6.3160 6.3416 7.0479 7.0704 7.1811 7.2104 7.2805 7.2865 15.4152 15.4167 k = 0.5240-0.2819-0.1969 ( 1106 PWs) bands (ev): -4.8387 -4.8384 -2.5145 -2.5129 4.5113 4.5431 5.0525 5.0656 6.2134 6.2443 7.1371 7.1603 7.2770 7.2785 7.3313 7.3660 15.2809 15.2826 k = 0.5320-0.2732-0.1909 ( 1108 PWs) bands (ev): -4.8343 -4.8340 -2.5072 -2.5050 4.4371 4.4788 4.9812 5.0003 6.1077 6.1413 7.2173 7.2268 7.3456 7.3691 7.4585 7.5036 15.1257 15.1276 k = 0.5400-0.2645-0.1848 ( 1110 PWs) bands (ev): -4.8287 -4.8283 -2.4978 -2.4950 4.3430 4.3929 4.9060 4.9303 6.0025 6.0375 7.2918 7.2920 7.4233 7.4472 7.6388 7.6735 14.9592 14.9610 k = 0.5480-0.2558-0.1787 ( 1108 PWs) bands (ev): -4.8220 -4.8214 -2.4862 -2.4828 4.2312 4.2869 4.8315 4.8595 5.8991 5.9346 7.3611 7.3652 7.5140 7.5352 7.8349 7.8611 14.7868 14.7884 k = 0.5560-0.2470-0.1726 ( 1108 PWs) bands (ev): -4.8140 -4.8134 -2.4726 -2.4686 4.1048 4.1639 4.7598 4.7897 5.7978 5.8332 7.4350 7.4409 7.6148 7.6326 8.0407 8.0603 14.6114 14.6129 k = 0.5640-0.2383-0.1665 ( 1106 PWs) bands (ev): -4.8050 -4.8043 -2.4569 -2.4523 3.9673 4.0282 4.6908 4.7213 5.6986 5.7336 7.5141 7.5206 7.7228 7.7372 8.2538 8.2681 14.4352 14.4365 k = 0.5720-0.2296-0.1604 ( 1108 PWs) bands (ev): -4.7949 -4.7941 -2.4391 -2.4339 3.8221 3.8836 4.6237 4.6541 5.6014 5.6360 7.5983 7.6049 7.8360 7.8473 8.4725 8.4825 14.2594 14.2604 k = 0.5800-0.2209-0.1543 ( 1105 PWs) bands (ev): -4.7838 -4.7829 -2.4194 -2.4135 3.6719 3.7334 4.5580 4.5877 5.5063 5.5403 7.6871 7.6936 7.9528 7.9614 8.6957 8.7020 14.0849 14.0856 k = 0.5880-0.2121-0.1482 ( 1103 PWs) bands (ev): -4.7718 -4.7708 -2.3978 -2.3912 3.5189 3.5802 4.4932 4.5221 5.4132 5.4466 7.7801 7.7865 8.0722 8.0786 8.9225 8.9256 13.9124 13.9128 k = 0.5960-0.2034-0.1421 ( 1105 PWs) bands (ev): -4.7589 -4.7578 -2.3742 -2.3669 3.3648 3.4257 4.4291 4.4572 5.3221 5.3550 7.8768 7.8831 8.1937 8.1980 9.1521 9.1525 13.7423 13.7424 k = 0.6040-0.1947-0.1360 ( 1103 PWs) bands (ev): -4.7452 -4.7441 -2.3489 -2.3409 3.2109 3.2716 4.3657 4.3930 5.2331 5.2654 7.9767 7.9829 8.3164 8.3191 9.3818 9.3840 13.5749 13.5752 k = 0.6120-0.1860-0.1299 ( 1101 PWs) bands (ev): -4.7308 -4.7296 -2.3218 -2.3130 3.0582 3.1188 4.3029 4.3296 5.1461 5.1780 8.0793 8.0855 8.4399 8.4412 9.6128 9.6173 13.4106 13.4113 k = 0.6200-0.1772-0.1238 ( 1101 PWs) bands (ev): -4.7158 -4.7146 -2.2931 -2.2834 2.9077 2.9682 4.2409 4.2671 5.0612 5.0926 8.1842 8.1903 8.5637 8.5637 9.8449 9.8516 13.2499 13.2511 k = 0.6280-0.1685-0.1177 ( 1100 PWs) bands (ev): -4.7004 -4.6991 -2.2628 -2.2522 2.7600 2.8207 4.1798 4.2056 4.9784 5.0094 8.2909 8.2970 8.6863 8.6873 10.0773 10.0861 13.0931 13.0948 k = 0.6360-0.1598-0.1116 ( 1101 PWs) bands (ev): -4.6846 -4.6832 -2.2310 -2.2195 2.6158 2.6768 4.1198 4.1453 4.8977 4.9283 8.3989 8.4051 8.8084 8.8102 10.3093 10.3201 12.9405 12.9427 k = 0.6440-0.1511-0.1055 ( 1105 PWs) bands (ev): -4.6686 -4.6672 -2.1978 -2.1854 2.4755 2.5370 4.0610 4.0862 4.8192 4.8495 8.5080 8.5141 8.9294 8.9319 10.5402 10.5530 12.7925 12.7954 k = 0.6520-0.1423-0.0994 ( 1103 PWs) bands (ev): -4.6526 -4.6511 -2.1633 -2.1500 2.3398 2.4020 4.0034 4.0286 4.7428 4.7728 8.6176 8.6237 9.0489 9.0519 10.7689 10.7837 12.6495 12.6533 k = 0.6600-0.1336-0.0933 ( 1103 PWs) bands (ev): -4.6366 -4.6351 -2.1278 -2.1133 2.2091 2.2721 3.9473 3.9725 4.6686 4.6983 8.7274 8.7335 9.1662 9.1696 10.9943 11.0114 12.5121 12.5170 k = 0.6680-0.1249-0.0872 ( 1103 PWs) bands (ev): -4.6209 -4.6194 -2.0912 -2.0756 2.0839 2.1479 3.8927 3.9181 4.5965 4.6261 8.8369 8.8430 9.2808 9.2843 11.2149 11.2345 12.3811 12.3876 k = 0.6760-0.1162-0.0811 ( 1103 PWs) bands (ev): -4.6057 -4.6041 -2.0537 -2.0370 1.9646 2.0297 3.8398 3.8653 4.5267 4.5561 8.9457 8.9518 9.3918 9.3953 11.4282 11.4511 12.2579 12.2668 k = 0.6840-0.1074-0.0750 ( 1103 PWs) bands (ev): -4.5911 -4.5895 -2.0156 -1.9976 1.8516 1.9181 3.7885 3.8144 4.4591 4.4883 9.0534 9.0595 9.4986 9.5019 11.6285 11.6563 12.1467 12.1599 k = 0.6920-0.0987-0.0690 ( 1101 PWs) bands (ev): -4.5774 -4.5758 -1.9768 -1.9577 1.7454 1.8134 3.7390 3.7653 4.3938 4.4229 9.1595 9.1655 9.6002 9.6032 11.7928 11.8282 12.0687 12.0889 k = 0.7000-0.0900-0.0629 ( 1103 PWs) bands (ev): -4.5648 -4.5632 -1.9377 -1.9172 1.6464 1.7161 3.6913 3.7182 4.3308 4.3597 9.2633 9.2694 9.6959 9.6983 11.8371 11.8591 12.1307 12.1373 k = 0.7080-0.0813-0.0568 ( 1105 PWs) bands (ev): -4.5535 -4.5519 -1.8983 -1.8765 1.5551 1.6267 3.6455 3.6730 4.2700 4.2988 9.3643 9.3702 9.7846 9.7864 11.7796 11.7883 12.2860 12.2926 k = 0.7160-0.0725-0.0507 ( 1107 PWs) bands (ev): -4.5438 -4.5422 -1.8588 -1.8357 1.4719 1.5454 3.6016 3.6299 4.2115 4.2403 9.4616 9.4673 9.8656 9.8666 11.7067 11.7102 12.4478 12.4593 k = 0.7240-0.0638-0.0446 ( 1108 PWs) bands (ev): -4.5358 -4.5343 -1.8193 -1.7949 1.3971 1.4727 3.5597 3.5889 4.1554 4.1841 9.5538 9.5593 9.9384 9.9384 11.6387 11.6394 12.6019 12.6153 k = 0.7320-0.0551-0.0385 ( 1111 PWs) bands (ev): -4.5299 -4.5284 -1.7801 -1.7543 1.3311 1.4091 3.5198 3.5501 4.1017 4.1303 9.6392 9.6443 10.0023 10.0032 11.5795 11.5806 12.7423 12.7561 k = 0.7400-0.0464-0.0324 ( 1107 PWs) bands (ev): -4.5262 -4.5248 -1.7410 -1.7139 1.2743 1.3547 3.4819 3.5134 4.0503 4.0789 9.7154 9.7198 10.0595 10.0611 11.5321 11.5344 12.8662 12.8792 k = 0.7480-0.0376-0.0263 ( 1107 PWs) bands (ev): -4.5250 -4.5238 -1.7023 -1.6740 1.2270 1.3099 3.4461 3.4789 4.0013 4.0299 9.7786 9.7819 10.1131 10.1149 11.4979 11.5009 12.9717 12.9829 k = 0.7560-0.0289-0.0202 ( 1105 PWs) bands (ev): -4.5266 -4.5254 -1.6639 -1.6345 1.1893 1.2748 3.4123 3.4466 3.9548 3.9833 9.8251 9.8269 10.1670 10.1685 11.4767 11.4800 13.0576 13.0660 Writing output data file GeTe.save init_run : 3.56s CPU 12.23s WALL ( 1 calls) electrons : 101.72s CPU 105.95s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.27s CPU 1.40s WALL ( 1 calls) Called by electrons: c_bands : 101.68s CPU 105.65s WALL ( 1 calls) v_of_rho : 0.03s CPU 0.79s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.02s CPU 0.47s WALL ( 1 calls) newd : 0.13s CPU 0.42s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.02s WALL ( 336 calls) cegterg : 61.55s CPU 62.34s WALL ( 604 calls) Called by sum_band: Called by *egterg: h_psi : 33.12s CPU 37.26s WALL ( 9299 calls) s_psi : 1.39s CPU 2.34s WALL ( 9299 calls) g_psi : 0.03s CPU 0.07s WALL ( 8359 calls) cdiaghg : 16.44s CPU 15.91s WALL ( 8695 calls) cegterg:over : 5.32s CPU 3.74s WALL ( 8359 calls) cegterg:upda : 0.22s CPU 0.50s WALL ( 8359 calls) cegterg:last : 0.08s CPU 0.37s WALL ( 1712 calls) Called by h_psi: h_psi:vloc : 27.84s CPU 32.14s WALL ( 9299 calls) h_psi:vnl : 5.25s CPU 4.96s WALL ( 9299 calls) add_vuspsi : 0.49s CPU 1.55s WALL ( 9299 calls) General routines calbec : 4.74s CPU 3.34s WALL ( 9299 calls) fft : 0.22s CPU 1.69s WALL ( 19 calls) ffts : 0.01s CPU 0.18s WALL ( 4 calls) fftw : 26.56s CPU 30.88s WALL ( 367632 calls) interpolate : 0.13s CPU 0.31s WALL ( 4 calls) davcio : 0.03s CPU 1.66s WALL ( 672 calls) Parallel routines fft_scatter : 18.70s CPU 21.73s WALL ( 367655 calls) PWSCF : 2m 5.33s CPU 3m39.72s WALL This run was terminated on: 11: 7:34 23Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=