!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! #info ./psgen ncpp 21:51:25 oct 11 2026 dani fhi pseudopotential tool fhipp - version rev270603B chemical symbol Tc nuclear charge 43.00 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 0.145349E-03 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! 6 0.00 ! iexc , exmix 2 ! nshells 0 2 ! L values 7.00000 ! Z val 1.62396932 ! alpha 2.36 ! Rcutoff 608 0.0000000E+00 97.28024 4.0578265E-03 98.32954 8.1156529E-03 99.36866 1.2173479E-02 92.22440 1.6231306E-02 38.69234 2.0289132E-02 81.25279 2.4346959E-02 111.8734 2.8404785E-02 107.0300 3.2462612E-02 102.2293 3.6520436E-02 100.1990 4.0578265E-02 99.42274 4.4636089E-02 99.11753 4.8693918E-02 98.99411 5.2751742E-02 98.94627 5.6809571E-02 98.93594 6.0867395E-02 98.94756 6.4925224E-02 98.97463 6.8983048E-02 99.01315 7.3040873E-02 99.06096 7.7098705E-02 99.11613 8.1156529E-02 99.17711 8.5214354E-02 99.24175 8.9272179E-02 99.30887 9.3330003E-02 99.37626 9.7387835E-02 99.44309 0.1014457 99.50731 0.1055035 99.56768 0.1095613 99.62203 0.1136191 99.66949 0.1176770 99.70789 0.1217348 99.73582 0.1257926 99.75208 0.1298504 99.75491 0.1339083 99.74293 0.1379661 99.71423 0.1420239 99.66737 0.1460817 99.60031 0.1501396 99.51183 0.1541974 99.39931 0.1582552 99.26180 0.1623131 99.09722 0.1663709 98.90393 0.1704287 98.68069 0.1744865 98.42580 0.1785444 98.13848 0.1826022 97.81763 0.1866600 97.46258 0.1907178 97.07324 0.1947757 96.64984 0.1988335 96.19283 0.2028913 95.70329 0.2069491 95.18305 0.2110070 94.63438 0.2150648 94.06013 0.2191226 93.46382 0.2231805 92.84953 0.2272383 92.22193 0.2312961 91.58652 0.2353539 90.94877 0.2394118 90.31503 0.2434696 89.69186 0.2475274 89.08591 0.2515852 88.50397 0.2556431 87.95271 0.2597009 87.43837 0.2637587 86.96713 0.2678165 86.54420 0.2718744 86.17397 0.2759322 85.86008 0.2799900 85.60495 0.2840478 85.40971 0.2881057 85.27433 0.2921635 85.19730 0.2962213 85.17577 0.3002791 85.20557 0.3043370 85.28140 0.3083948 85.39690 0.3124526 85.54468 0.3165105 85.71706 0.3205683 85.90558 0.3246261 86.10204 0.3286839 86.29797 0.3327418 86.48550 0.3367996 86.65714 0.3408574 86.80627 0.3449152 86.92669 0.3489731 87.01332 0.3530309 87.06177 0.3570887 87.06844 0.3611465 87.03060 0.3652044 86.94621 0.3692622 86.81371 0.3733200 86.63239 0.3773779 86.40188 0.3814357 86.12244 0.3854935 85.79472 0.3895513 85.41998 0.3936092 84.99988 0.3976670 84.53669 0.4017248 84.03322 0.4057826 83.49291 0.4098405 82.91974 0.4138983 82.31811 0.4179561 81.69320 0.4220139 81.05005 0.4260718 80.39454 0.4301296 79.73200 0.4341874 79.06762 0.4382452 78.40711 0.4423031 77.75433 0.4463609 77.11343 0.4504187 76.48762 0.4544766 75.87885 0.4585344 75.28857 0.4625922 74.71739 0.4666500 74.16531 0.4707079 73.63092 0.4747657 73.11350 0.4788235 72.61134 0.4828813 72.12185 0.4869392 71.64367 0.4909970 71.17458 0.4950548 70.71222 0.4991126 70.25510 0.5031705 69.80148 0.5072283 69.34968 0.5112861 68.89866 0.5153440 68.44727 0.5194018 67.99476 0.5234596 67.54039 0.5275174 67.08370 0.5315753 66.62453 0.5356331 66.16258 0.5396909 65.69769 0.5437487 65.23006 0.5478066 64.75968 0.5518644 64.28663 0.5559222 63.81116 0.5599800 63.33349 0.5640379 62.85376 0.5680957 62.37220 0.5721535 61.88912 0.5762113 61.40468 0.5802692 60.91909 0.5843270 60.43258 0.5883848 59.94536 0.5924426 59.45759 0.5965005 58.96946 0.6005583 58.48108 0.6046161 57.99266 0.6086739 57.50429 0.6127318 57.01605 0.6167896 56.52809 0.6208475 56.04051 0.6249053 55.55338 0.6289631 55.06675 0.6330209 54.58073 0.6370788 54.09534 0.6411366 53.61067 0.6451944 53.12675 0.6492522 52.64363 0.6533101 52.16135 0.6573679 51.67992 0.6614257 51.19943 0.6654835 50.71990 0.6695414 50.24136 0.6735992 49.76385 0.6776570 49.28738 0.6817148 48.81205 0.6857727 48.33783 0.6898305 47.86479 0.6938883 47.39296 0.6979461 46.92239 0.7020040 46.45310 0.7060618 45.98515 0.7101196 45.51856 0.7141774 45.05341 0.7182353 44.58968 0.7222931 44.12746 0.7263509 43.66679 0.7304087 43.20767 0.7344666 42.75019 0.7385244 42.29437 0.7425822 41.84024 0.7466400 41.38786 0.7506979 40.93726 0.7547557 40.48849 0.7588136 40.04157 0.7628714 39.59655 0.7669292 39.15348 0.7709870 38.71236 0.7750449 38.27326 0.7791027 37.83619 0.7831605 37.40119 0.7872183 36.96829 0.7912762 36.53753 0.7953340 36.10893 0.7993918 35.68252 0.8034496 35.25833 0.8075075 34.83638 0.8115653 34.41671 0.8156231 33.99933 0.8196809 33.58427 0.8237388 33.17155 0.8277966 32.76120 0.8318544 32.35324 0.8359122 31.94769 0.8399701 31.54457 0.8440279 31.14390 0.8480857 30.74569 0.8521435 30.34998 0.8562014 29.95676 0.8602592 29.56608 0.8643170 29.17794 0.8683748 28.79234 0.8724326 28.40935 0.8764905 28.02892 0.8805483 27.65111 0.8846061 27.27593 0.8886640 26.90337 0.8927218 26.53348 0.8967797 26.16625 0.9008375 25.80170 0.9048953 25.43985 0.9089531 25.08070 0.9130110 24.72427 0.9170688 24.37057 0.9211266 24.01963 0.9251844 23.67144 0.9292423 23.32600 0.9333001 22.98336 0.9373579 22.64351 0.9414157 22.30646 0.9454736 21.97221 0.9495314 21.64078 0.9535892 21.31218 0.9576470 20.98641 0.9617049 20.66350 0.9657627 20.34343 0.9698205 20.02622 0.9738783 19.71188 0.9779361 19.40042 0.9819940 19.09183 0.9860518 18.78613 0.9901096 18.48331 0.9941674 18.18339 0.9982253 17.88638 1.002283 17.59225 1.006341 17.30103 1.010399 17.01272 1.014457 16.72733 1.018514 16.44484 1.022572 16.16526 1.026630 15.88861 1.030688 15.61487 1.034746 15.34403 1.038804 15.07612 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1.700229 8.1432343E-02 1.704287 7.7777863E-02 1.708345 7.4287415E-02 1.712403 7.0964813E-02 1.716461 6.7790985E-02 1.720518 6.4773560E-02 1.724576 6.1897278E-02 1.728634 5.9162140E-02 1.732692 5.6552887E-02 1.736750 5.4069519E-02 1.740808 5.1704407E-02 1.744865 4.9453735E-02 1.748923 4.7317505E-02 1.752981 4.5288086E-02 1.757039 4.3350220E-02 1.761097 4.1515350E-02 1.765154 3.9768219E-02 1.769212 3.8105011E-02 1.773270 3.6518097E-02 1.777328 3.5011292E-02 1.781386 3.3584595E-02 1.785444 3.2222748E-02 1.789501 3.0933380E-02 1.793559 2.9708862E-02 1.797617 2.8541565E-02 1.801675 2.7431488E-02 1.805733 2.6378632E-02 1.809791 2.5371552E-02 1.813848 2.4417877E-02 1.817906 2.3509979E-02 1.821964 2.2644043E-02 1.826022 2.1816254E-02 1.830080 2.1038055E-02 1.834138 2.0294189E-02 1.838195 1.9580841E-02 1.842253 1.8905640E-02 1.846311 1.8264771E-02 1.850369 1.7650604E-02 1.854427 1.7063141E-02 1.858485 1.6498566E-02 1.862542 1.5968323E-02 1.866600 1.5460968E-02 1.870658 1.4968872E-02 1.874716 1.4499664E-02 1.878774 1.4057159E-02 1.882831 1.3626099E-02 1.886889 1.3217926E-02 1.890947 1.2825012E-02 1.895005 1.2451172E-02 1.899063 1.2084961E-02 1.903121 1.1741638E-02 1.907178 1.1402130E-02 1.911236 1.1081696E-02 1.915294 1.0768890E-02 1.919352 1.0467529E-02 1.923410 1.0181427E-02 1.927468 9.9029541E-03 1.931525 9.6397400E-03 1.935583 9.3765259E-03 1.939641 9.1285706E-03 1.943699 8.8844299E-03 1.947757 8.6479187E-03 1.951815 8.4190369E-03 1.955872 8.1977844E-03 1.959930 7.9841614E-03 1.963988 7.7743530E-03 1.968046 7.5683594E-03 1.972104 7.3738098E-03 1.976161 7.1830750E-03 1.980219 6.9961548E-03 1.984277 6.8130493E-03 1.988335 6.6413879E-03 1.992393 6.4659119E-03 1.996451 6.2980652E-03 2.000508 6.1378479E-03 2.004566 5.9738159E-03 2.008624 5.8097839E-03 2.012682 5.6571960E-03 2.016740 5.5122375E-03 2.020797 5.3634644E-03 2.024855 5.2223206E-03 2.028913 5.0811768E-03 2.032971 4.9438477E-03 2.037029 4.8065186E-03 2.041087 4.6806335E-03 2.045145 4.5509338E-03 2.049202 4.4288635E-03 2.053260 4.3067932E-03 2.057318 4.1809082E-03 2.061376 4.0626526E-03 2.065434 3.9482117E-03 2.069491 3.8375854E-03 2.073549 3.7307739E-03 2.077607 3.6201477E-03 2.081665 3.5095215E-03 2.085723 3.4141541E-03 2.089781 3.3073425E-03 2.093838 3.2081604E-03 2.097896 3.1127930E-03 2.101954 3.0250549E-03 2.106012 2.9258728E-03 2.110070 2.8305054E-03 2.114128 2.7465820E-03 2.118185 2.6626587E-03 2.122243 2.5787354E-03 2.126301 2.4948120E-03 2.130359 2.4108887E-03 2.134417 2.3345947E-03 2.138474 2.2583008E-03 2.142532 2.1820068E-03 2.146590 2.1057129E-03 2.150648 2.0408630E-03 2.154706 1.9645691E-03 2.158764 1.8997192E-03 2.162822 1.8310547E-03 2.166879 1.7662048E-03 2.170937 1.7051697E-03 2.174995 1.6403198E-03 2.179053 1.5792847E-03 2.183110 1.5258789E-03 2.187168 1.4648438E-03 2.191226 1.4114380E-03 2.195284 1.3580322E-03 2.199342 1.3008118E-03 2.203400 1.2512207E-03 2.207458 1.2016296E-03 2.211515 1.1558533E-03 2.215573 1.1062622E-03 2.219631 1.0643005E-03 2.223689 1.0185242E-03 2.227747 9.7274780E-04 2.231805 9.3078613E-04 2.235862 8.9263916E-04 2.239920 8.5449219E-04 2.243978 8.1634521E-04 2.248036 7.8201294E-04 2.252094 7.4768066E-04 2.256151 7.1334839E-04 2.260209 6.7901611E-04 2.264267 6.4849854E-04 2.268325 6.1798096E-04 2.272383 5.8746338E-04 2.276441 5.5694580E-04 2.280499 5.2642822E-04 2.284556 5.0354004E-04 2.288614 4.7683716E-04 2.292672 4.4631958E-04 2.296730 4.2343140E-04 2.300787 4.0435791E-04 2.304845 3.7765503E-04 2.308903 3.5476685E-04 2.312961 3.3569336E-04 2.317019 3.1661987E-04 2.321077 2.9373169E-04 2.325135 2.7847290E-04 2.329192 2.6321411E-04 2.333250 2.4414062E-04 2.337308 2.2888184E-04 2.341366 2.1743774E-04 2.345424 1.9836426E-04 2.349482 1.8310547E-04 2.353539 1.7547607E-04 2.357597 1.6021729E-04 2.361655 1.4495850E-04 2.365713 1.3351440E-04 2.369771 1.2588501E-04 2.373828 1.1444092E-04 2.377886 1.0681152E-04 2.381944 9.5367432E-05 2.386002 8.7738037E-05 2.390060 7.6293945E-05 2.394118 6.8664551E-05 2.398175 6.1035156E-05 2.402233 5.7220459E-05 2.406291 4.9591064E-05 2.410349 4.1961670E-05 2.414407 4.1961670E-05 2.418464 3.8146973E-05 2.422522 3.0517578E-05 2.426580 2.6702881E-05 2.430638 2.2888184E-05 2.434696 1.9073486E-05 2.438754 1.9073486E-05 2.442811 1.1444092E-05 2.446869 7.6293945E-06 2.450927 1.1444092E-05 2.454985 7.6293945E-06 2.459043 3.8146973E-06 2.463101 0.0000000E+00 L=0 Npoint= 580 0.0000000E+00 69.89223 4.0578265E-03 69.90290 8.1156529E-03 69.91659 1.2173479E-02 69.92783 1.6231306E-02 69.93445 2.0289132E-02 69.93513 2.4346959E-02 69.92905 2.8404785E-02 69.91559 3.2462612E-02 69.89426 3.6520436E-02 69.86475 4.0578265E-02 69.82687 4.4636089E-02 69.78054 4.8693918E-02 69.72568 5.2751742E-02 69.66228 5.6809571E-02 69.59034 6.0867395E-02 69.50989 6.4925224E-02 69.42097 6.8983048E-02 69.32368 7.3040873E-02 69.21812 7.7098705E-02 69.10439 8.1156529E-02 68.98264 8.5214354E-02 68.85300 8.9272179E-02 68.71564 9.3330003E-02 68.57069 9.7387835E-02 68.41830 0.1014457 68.25854 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