!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! #info ./psgen ncpp 21:50:59 oct 11 2026 dani fhi pseudopotential tool fhipp - version rev270603B chemical symbol Mo nuclear charge 42.00 total charge 0.00 number of core states 8 number of valence states 2 exchange-correlation model 6 GGA Perdew/Burke/Ernzerhof scalar-relativistic mode parameters radial mesh 541 1.024700 0.148810E-03 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! 6 0.00 ! iexc , exmix 2 ! nshells 0 2 ! L values 6.00000 ! Z val 1.56302762 ! alpha 2.42 ! Rcutoff 617 0.0000000E+00 91.14066 4.1544414E-03 91.74721 8.3088828E-03 92.35620 1.2463324E-02 92.47929 1.6617766E-02 69.70982 2.0772206E-02 41.66855 2.4926648E-02 83.79909 2.9081089E-02 102.5304 3.3235531E-02 99.79305 3.7389971E-02 95.95334 4.1544411E-02 93.93165 4.5698855E-02 93.01411 4.9853295E-02 92.59914 5.4007735E-02 92.40359 5.8162179E-02 92.30672 6.2316619E-02 92.25886 6.6471063E-02 92.23674 7.0625499E-02 92.23109 7.4779943E-02 92.23746 7.8934386E-02 92.25154 8.3088823E-02 92.27290 8.7243266E-02 92.29956 9.1397710E-02 92.32983 9.5552146E-02 92.36292 9.9706590E-02 92.39719 0.1038610 92.43145 0.1080155 92.46512 0.1121699 92.49594 0.1163244 92.52321 0.1204788 92.54597 0.1246332 92.56232 0.1287877 92.57157 0.1329421 92.57249 0.1370966 92.56393 0.1412510 92.54492 0.1454054 92.51384 0.1495599 92.46965 0.1537143 92.41103 0.1578688 92.33636 0.1620232 92.24432 0.1661776 92.13398 0.1703321 92.00348 0.1744865 91.85175 0.1786410 91.67732 0.1827954 91.47910 0.1869499 91.25603 0.1911043 91.00692 0.1952587 90.73108 0.1994132 90.42780 0.2035676 90.09654 0.2077221 89.73729 0.2118765 89.35014 0.2160309 88.93538 0.2201854 88.49429 0.2243398 88.02774 0.2284943 87.53764 0.2326487 87.02607 0.2368032 86.49570 0.2409576 85.94980 0.2451120 85.39172 0.2492665 84.82561 0.2534209 84.25610 0.2575754 83.68784 0.2617298 83.12617 0.2658843 82.57638 0.2700387 82.04401 0.2741931 81.53466 0.2783476 81.05378 0.2825020 80.60660 0.2866564 80.19796 0.2908109 79.83229 0.2949653 79.51323 0.2991198 79.24381 0.3032742 79.02597 0.3074287 78.86077 0.3115831 78.74806 0.3157375 78.68668 0.3198920 78.67414 0.3240464 78.70696 0.3282009 78.78059 0.3323553 78.88951 0.3365097 79.02727 0.3406642 79.18703 0.3448186 79.36134 0.3489731 79.54271 0.3531275 79.72351 0.3572820 79.89654 0.3614364 80.05473 0.3655908 80.19208 0.3697453 80.30260 0.3738997 80.38167 0.3780542 80.42503 0.3822086 80.42937 0.3863630 80.39209 0.3905175 80.31137 0.3946719 80.18578 0.3988264 80.01482 0.4029808 79.79819 0.4071352 79.53632 0.4112897 79.23009 0.4154441 78.88075 0.4195986 78.49016 0.4237530 78.06053 0.4279075 77.59470 0.4320619 77.09592 0.4362163 76.56795 0.4403708 76.01489 0.4445252 75.44118 0.4486797 74.85189 0.4528341 74.25150 0.4569885 73.64502 0.4611430 73.03732 0.4652974 72.43240 0.4694519 71.83455 0.4736063 71.24704 0.4777608 70.67236 0.4819152 70.11282 0.4860696 69.56963 0.4902241 69.04346 0.4943785 68.53403 0.4985330 68.04118 0.5026874 67.56381 0.5068418 67.10019 0.5109963 66.64917 0.5151507 66.20897 0.5193052 65.77736 0.5234596 65.35298 0.5276141 64.93415 0.5317685 64.51894 0.5359229 64.10625 0.5400774 63.69481 0.5442318 63.28348 0.5483863 62.87144 0.5525407 62.45797 0.5566952 62.04259 0.5608495 61.62489 0.5650040 61.20449 0.5691584 60.78142 0.5733129 60.35551 0.5774673 59.92676 0.5816218 59.49522 0.5857762 59.06116 0.5899307 58.62460 0.5940851 58.18569 0.5982395 57.74474 0.6023940 57.30193 0.6065484 56.85741 0.6107029 56.41141 0.6148573 55.96421 0.6190118 55.51592 0.6231662 55.06678 0.6273206 54.61695 0.6314751 54.16662 0.6356295 53.71593 0.6397840 53.26503 0.6439384 52.81406 0.6480929 52.36313 0.6522473 51.91236 0.6564018 51.46185 0.6605561 51.01169 0.6647106 50.56198 0.6688650 50.11275 0.6730195 49.66413 0.6771739 49.21612 0.6813284 48.76883 0.6854828 48.32227 0.6896372 47.87653 0.6937917 47.43160 0.6979461 46.98755 0.7021006 46.54446 0.7062550 46.10229 0.7104095 45.66113 0.7145639 45.22098 0.7187183 44.78190 0.7228728 44.34393 0.7270272 43.90707 0.7311817 43.47137 0.7353361 43.03688 0.7394906 42.60362 0.7436450 42.17162 0.7477995 41.74094 0.7519539 41.31159 0.7561083 40.88361 0.7602627 40.45706 0.7644172 40.03194 0.7685716 39.60831 0.7727261 39.18620 0.7768805 38.76564 0.7810349 38.34669 0.7851894 37.92937 0.7893438 37.51373 0.7934983 37.09980 0.7976527 36.68762 0.8018072 36.27721 0.8059616 35.86861 0.8101161 35.46188 0.8142705 35.05703 0.8184249 34.65410 0.8225794 34.25312 0.8267338 33.85413 0.8308883 33.45714 0.8350427 33.06221 0.8391972 32.66934 0.8433516 32.27859 0.8475060 31.88997 0.8516605 31.50351 0.8558149 31.11923 0.8599694 30.73717 0.8641238 30.35735 0.8682782 29.97977 0.8724326 29.60449 0.8765871 29.23150 0.8807415 28.86085 0.8848960 28.49255 0.8890504 28.12660 0.8932049 27.76305 0.8973593 27.40189 0.9015138 27.04317 0.9056682 26.68690 0.9098226 26.33309 0.9139771 25.98174 0.9181315 25.63290 0.9222860 25.28656 0.9264404 24.94274 0.9305949 24.60146 0.9347493 24.26273 0.9389037 23.92657 0.9430582 23.59298 0.9472126 23.26199 0.9513671 22.93360 0.9555215 22.60783 0.9596760 22.28468 0.9638304 21.96417 0.9679848 21.64630 0.9721392 21.33110 0.9762937 21.01854 0.9804481 20.70867 0.9846026 20.40149 0.9887570 20.09698 0.9929115 19.79518 0.9970659 19.49608 1.001220 19.19969 1.005375 18.90602 1.009529 18.61505 1.013684 18.32682 1.017838 18.04132 1.021993 17.75855 1.026147 17.47852 1.030301 17.20122 1.034456 16.92665 1.038610 16.65483 1.042765 16.38576 1.046919 16.11942 1.051074 15.85582 1.055228 15.59496 1.059383 15.33684 1.063537 15.08146 1.067691 14.82881 1.071846 14.57890 1.076000 14.33170 1.080155 14.08723 1.084309 13.84548 1.088464 13.60645 1.092618 13.37012 1.096773 13.13651 1.100927 12.90557 1.105081 12.67733 1.109236 12.45178 1.113390 12.22890 1.117545 12.00869 1.121699 11.79113 1.125854 11.57623 1.130008 11.36396 1.134162 11.15433 1.138317 10.94730 1.142471 10.74289 1.146626 10.54108 1.150780 10.34185 1.154935 10.14521 1.159089 9.951134 1.163244 9.759594 1.167398 9.570606 1.171552 9.384140 1.175707 9.200195 1.179861 9.018749 1.184016 8.839787 1.188170 8.663303 1.192325 8.489288 1.196479 8.317719 1.200634 8.148575 1.204788 7.981842 1.208942 7.817524 1.213097 7.655605 1.217251 7.496040 1.221406 7.338848 1.225560 7.183998 1.229715 7.031471 1.233869 6.881264 1.238024 6.733356 1.242178 6.587727 1.246332 6.444359 1.250487 6.303249 1.254641 6.164364 1.258796 6.027699 1.262950 5.893227 1.267105 5.760944 1.271259 5.630836 1.275414 5.502861 1.279568 5.377018 1.283722 5.253300 1.287877 5.131680 1.292031 5.012127 1.296186 4.894642 1.300340 4.779202 1.304495 4.665779 1.308649 4.554379 1.312804 4.444950 1.316958 4.337505 1.321112 4.232018 1.325267 4.128448 1.329421 4.026794 1.333576 3.927044 1.337730 3.829163 1.341884 3.733143 1.346039 3.638958 1.350193 3.546589 1.354348 3.456024 1.358502 3.367233 1.362657 3.280205 1.366811 3.194912 1.370966 3.111340 1.375120 3.029472 1.379274 2.949272 1.383429 2.870747 1.387583 2.793846 1.391738 2.718575 1.395892 2.644886 1.400047 2.572784 1.404201 2.502239 1.408356 2.433224 1.412510 2.365719 1.416664 2.299725 1.420819 2.235188 1.424973 2.172108 1.429128 2.110466 1.433282 2.050224 1.437437 1.991383 1.441591 1.933907 1.445746 1.877766 1.449900 1.822968 1.454054 1.769466 1.458209 1.717255 1.462363 1.666306 1.466518 1.616600 1.470672 1.568115 1.474827 1.520840 1.478981 1.474743 1.483136 1.429798 1.487290 1.386005 1.491444 1.343330 1.495599 1.301758 1.499753 1.261257 1.503908 1.221825 1.508062 1.183426 1.512217 1.146049 1.516371 1.109669 1.520525 1.074280 1.524680 1.039852 1.528834 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1.749020 0.1469078 1.753174 0.1413536 1.757329 0.1359978 1.761483 0.1308517 1.765638 0.1258926 1.769792 0.1211243 1.773946 0.1165390 1.778101 0.1121254 1.782255 0.1078796 1.786410 0.1037979 1.790564 9.9876404E-02 1.794719 9.6107483E-02 1.798873 9.2479706E-02 1.803028 8.8996887E-02 1.807182 8.5647583E-02 1.811336 8.2427979E-02 1.815491 7.9338074E-02 1.819645 7.6362610E-02 1.823800 7.3505402E-02 1.827954 7.0758820E-02 1.832109 6.8130493E-02 1.836263 6.5597534E-02 1.840418 6.3163757E-02 1.844572 6.0829163E-02 1.848726 5.8586121E-02 1.852881 5.6427002E-02 1.857035 5.4363251E-02 1.861190 5.2371979E-02 1.865344 5.0460815E-02 1.869499 4.8625946E-02 1.873653 4.6863556E-02 1.877807 4.5173645E-02 1.881962 4.3552399E-02 1.886116 4.1992188E-02 1.890271 4.0493011E-02 1.894425 3.9054871E-02 1.898580 3.7670135E-02 1.902734 3.6338806E-02 1.906889 3.5064697E-02 1.911043 3.3840179E-02 1.915197 3.2661438E-02 1.919352 3.1524658E-02 1.923506 3.0437469E-02 1.927661 2.9396057E-02 1.931815 2.8392792E-02 1.935970 2.7423859E-02 1.940124 2.6493073E-02 1.944278 2.5600433E-02 1.948433 2.4738312E-02 1.952587 2.3910522E-02 1.956742 2.3113251E-02 1.960896 2.2350311E-02 1.965051 2.1606445E-02 1.969205 2.0893097E-02 1.973360 2.0217896E-02 1.977514 1.9561768E-02 1.981668 1.8928528E-02 1.985823 1.8314362E-02 1.989977 1.7723083E-02 1.994132 1.7158508E-02 1.998286 1.6613007E-02 2.002441 1.6078949E-02 2.006595 1.5571594E-02 2.010750 1.5079498E-02 2.014904 1.4602661E-02 2.019058 1.4144897E-02 2.023213 1.3706207E-02 2.027367 1.3278961E-02 2.031522 1.2870789E-02 2.035676 1.2470245E-02 2.039831 1.2081146E-02 2.043985 1.1711121E-02 2.048140 1.1356354E-02 2.052294 1.1001587E-02 2.056448 1.0662079E-02 2.060603 1.0337830E-02 2.064757 1.0017395E-02 2.068912 9.7084045E-03 2.073066 9.4184875E-03 2.077221 9.1323853E-03 2.081375 8.8500977E-03 2.085530 8.5830688E-03 2.089684 8.3198547E-03 2.093838 8.0680847E-03 2.097993 7.8201294E-03 2.102147 7.5836182E-03 2.106302 7.3547363E-03 2.110456 7.1258545E-03 2.114611 6.9046021E-03 2.118765 6.6947937E-03 2.122920 6.4926147E-03 2.127074 6.2904358E-03 2.131228 6.0997009E-03 2.135383 5.9089661E-03 2.139537 5.7220459E-03 2.143692 5.5503845E-03 2.147846 5.3749084E-03 2.152001 5.2070618E-03 2.156155 5.0392151E-03 2.160310 4.8828125E-03 2.164464 4.7264099E-03 2.168618 4.5776367E-03 2.172773 4.4326782E-03 2.176927 4.2915344E-03 2.181082 4.1542053E-03 2.185236 4.0168762E-03 2.189391 3.8909912E-03 2.193545 3.7612915E-03 2.197700 3.6392212E-03 2.201854 3.5171509E-03 2.206008 3.4027100E-03 2.210163 3.2882690E-03 2.214317 3.1776428E-03 2.218472 3.0670166E-03 2.222626 2.9640198E-03 2.226781 2.8648376E-03 2.230935 2.7694702E-03 2.235089 2.6741028E-03 2.239244 2.5787354E-03 2.243398 2.4871826E-03 2.247553 2.4032593E-03 2.251707 2.3155212E-03 2.255862 2.2315979E-03 2.260016 2.1476746E-03 2.264170 2.0713806E-03 2.268325 1.9950867E-03 2.272479 1.9187927E-03 2.276634 1.8501282E-03 2.280788 1.7776489E-03 2.284943 1.7089844E-03 2.289097 1.6441345E-03 2.293252 1.5754700E-03 2.297406 1.5182495E-03 2.301560 1.4572144E-03 2.305715 1.3999939E-03 2.309869 1.3389587E-03 2.314024 1.2855530E-03 2.318178 1.2321472E-03 2.322333 1.1787415E-03 2.326487 1.1329651E-03 2.330642 1.0833740E-03 2.334796 1.0337830E-03 2.338950 9.8800659E-04 2.343105 9.4223022E-04 2.347259 9.0026855E-04 2.351414 8.6212158E-04 2.355568 8.2397461E-04 2.359723 7.8201294E-04 2.363877 7.4768066E-04 2.368032 7.0953369E-04 2.372186 6.7520142E-04 2.376340 6.4086914E-04 2.380495 6.1035156E-04 2.384649 5.7983398E-04 2.388804 5.4931641E-04 2.392958 5.1879883E-04 2.397113 4.9591064E-04 2.401267 4.6539307E-04 2.405421 4.3869019E-04 2.409576 4.1580200E-04 2.413730 3.8909912E-04 2.417885 3.6621094E-04 2.422039 3.4332275E-04 2.426194 3.2043457E-04 2.430348 3.0517578E-04 2.434503 2.8228760E-04 2.438657 2.6321411E-04 2.442811 2.4795532E-04 2.446966 2.3269653E-04 2.451120 2.1362305E-04 2.455275 1.9836426E-04 2.459429 1.8310547E-04 2.463584 1.6784668E-04 2.467738 1.5640259E-04 2.471893 1.4114380E-04 2.476047 1.3351440E-04 2.480201 1.1825562E-04 2.484356 1.1062622E-04 2.488510 9.9182129E-05 2.492665 8.7738037E-05 2.496819 8.0108643E-05 2.500974 7.2479248E-05 2.505128 6.4849854E-05 2.509283 6.1035156E-05 2.513437 4.9591064E-05 2.517591 4.5776367E-05 2.521746 3.8146973E-05 2.525900 3.4332275E-05 2.530055 2.6702881E-05 2.534209 2.2888184E-05 2.538364 1.9073486E-05 2.542518 1.5258789E-05 2.546673 1.1444092E-05 2.550827 7.6293945E-06 2.554981 3.8146973E-06 2.559136 0.0000000E+00 L=0 Npoint= 580 0.0000000E+00 58.12142 4.1544414E-03 58.13215 8.3088828E-03 58.14681 1.2463324E-02 58.16027 1.6617766E-02 58.17049 2.0772206E-02 58.17627 2.4926648E-02 58.17683 2.9081089E-02 58.17160 3.3235531E-02 58.16014 3.7389971E-02 58.14214 4.1544411E-02 58.11743 4.5698855E-02 58.08591 4.9853295E-02 58.04753 5.4007735E-02 58.00225 5.8162179E-02 57.95006 6.2316619E-02 57.89097 6.6471063E-02 57.82503 7.0625499E-02 57.75229 7.4779943E-02 57.67284 7.8934386E-02 57.58677 8.3088823E-02 57.49419 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