!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! #info ./psgen ncpp 21:51:16 oct 11 2026 dani fhi pseudopotential tool fhipp - version rev270603B chemical symbol Ru nuclear charge 44.00 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 543 1.024700 0.142045E-03 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! 6 0.00 ! iexc , exmix 2 ! nshells 0 2 ! L values 8.00000 ! Z val 1.70627439 ! alpha 2.25 ! Rcutoff 564 0.0000000E+00 110.3885 4.1639232E-03 111.6923 8.3278464E-03 112.9958 1.2491770E-02 64.54723 1.6655693E-02 78.70955 2.0819616E-02 128.1842 2.4983540E-02 119.9450 2.9147463E-02 114.6932 3.3311386E-02 113.0134 3.7475310E-02 112.4885 4.1639231E-02 112.3136 4.5803156E-02 112.2580 4.9967080E-02 112.2530 5.4131001E-02 112.2762 5.8294926E-02 112.3178 6.2458847E-02 112.3749 6.6622771E-02 112.4442 7.0786692E-02 112.5227 7.4950621E-02 112.6073 7.9114541E-02 112.6955 8.3278462E-02 112.7855 8.7442391E-02 112.8750 9.1606312E-02 112.9616 9.5770232E-02 113.0424 9.9934161E-02 113.1161 0.1040981 113.1803 0.1082620 113.2326 0.1124259 113.2706 0.1165899 113.2921 0.1207538 113.2947 0.1249177 113.2765 0.1290816 113.2349 0.1332455 113.1677 0.1374095 113.0720 0.1415734 112.9455 0.1457373 112.7861 0.1499012 112.5904 0.1540652 112.3571 0.1582291 112.0835 0.1623930 111.7676 0.1665569 111.4083 0.1707208 111.0043 0.1748848 110.5549 0.1790487 110.0603 0.1832126 109.5210 0.1873765 108.9387 0.1915405 108.3154 0.1957044 107.6543 0.1998683 106.9596 0.2040322 106.2366 0.2081962 105.4909 0.2123601 104.7295 0.2165240 103.9599 0.2206879 103.1905 0.2248518 102.4302 0.2290158 101.6877 0.2331797 100.9725 0.2373436 100.2934 0.2415075 99.65913 0.2456715 99.07738 0.2498354 98.55504 0.2539993 98.09789 0.2581632 97.71000 0.2623272 97.39401 0.2664911 97.15053 0.2706550 96.97861 0.2748189 96.87528 0.2789828 96.83578 0.2831468 96.85369 0.2873107 96.92136 0.2914746 97.02969 0.2956386 97.16904 0.2998025 97.32921 0.3039664 97.49979 0.3081303 97.67071 0.3122942 97.83229 0.3164582 97.97576 0.3206221 98.09301 0.3247860 98.17715 0.3289499 98.22207 0.3331138 98.22276 0.3372778 98.17532 0.3414417 98.07658 0.3456056 97.92416 0.3497696 97.71640 0.3539335 97.45244 0.3580974 97.13184 0.3622613 96.75485 0.3664252 96.32220 0.3705892 95.83527 0.3747531 95.29624 0.3789170 94.70790 0.3830809 94.07362 0.3872449 93.39793 0.3914088 92.68591 0.3955727 91.94347 0.3997366 91.17722 0.4039006 90.39370 0.4080645 89.60074 0.4122284 88.80452 0.4163923 88.01216 0.4205562 87.22950 0.4247202 86.46128 0.4288841 85.71189 0.4330480 84.98381 0.4372119 84.27849 0.4413759 83.59661 0.4455398 82.93758 0.4497037 82.29952 0.4538676 81.68102 0.4580316 81.07926 0.4621955 80.49145 0.4663594 79.91534 0.4705233 79.34778 0.4746872 78.78648 0.4788512 78.22935 0.4830151 77.67430 0.4871790 77.11980 0.4913429 76.56459 0.4955069 76.00774 0.4996708 75.44839 0.5038347 74.88613 0.5079986 74.32076 0.5121626 73.75199 0.5163265 73.17989 0.5204904 72.60470 0.5246543 72.02641 0.5288182 71.44535 0.5329822 70.86189 0.5371461 70.27621 0.5413100 69.68863 0.5454739 69.09955 0.5496379 68.50922 0.5538018 67.91789 0.5579657 67.32593 0.5621296 66.73354 0.5662935 66.14090 0.5704575 65.54836 0.5746214 64.95599 0.5787853 64.36401 0.5829492 63.77257 0.5871132 63.18179 0.5912771 62.59184 0.5954410 62.00275 0.5996050 61.41469 0.6037689 60.82769 0.6079328 60.24184 0.6120967 59.65720 0.6162606 59.07382 0.6204246 58.49176 0.6245885 57.91106 0.6287524 57.33177 0.6329163 56.75394 0.6370803 56.17760 0.6412442 55.60278 0.6454081 55.02956 0.6495720 54.45793 0.6537359 53.88797 0.6578999 53.31969 0.6620638 52.75316 0.6662277 52.18842 0.6703916 51.62550 0.6745555 51.06448 0.6787195 50.50536 0.6828834 49.94821 0.6870473 49.39309 0.6912113 48.84003 0.6953752 48.28910 0.6995391 47.74034 0.7037030 47.19380 0.7078670 46.64952 0.7120309 46.10756 0.7161948 45.56797 0.7203587 45.03078 0.7245227 44.49606 0.7286866 43.96384 0.7328505 43.43415 0.7370144 42.90707 0.7411783 42.38261 0.7453423 41.86082 0.7495062 41.34173 0.7536701 40.82542 0.7578340 40.31188 0.7619979 39.80116 0.7661619 39.29330 0.7703258 38.78832 0.7744897 38.28628 0.7786536 37.78717 0.7828175 37.29103 0.7869815 36.79793 0.7911454 36.30785 0.7953094 35.82084 0.7994733 35.33694 0.8036372 34.85612 0.8078011 34.37848 0.8119650 33.90400 0.8161290 33.43271 0.8202929 32.96461 0.8244568 32.49977 0.8286207 32.03819 0.8327847 31.57990 0.8369486 31.12489 0.8411125 30.67321 0.8452764 30.22488 0.8494403 29.77990 0.8536043 29.33830 0.8577682 28.90012 0.8619321 28.46536 0.8660960 28.03401 0.8702599 27.60614 0.8744239 27.18173 0.8785878 26.76081 0.8827517 26.34340 0.8869156 25.92951 0.8910795 25.51915 0.8952435 25.11235 0.8994074 24.70911 0.9035714 24.30946 0.9077353 23.91340 0.9118992 23.52094 0.9160631 23.13211 0.9202271 22.74689 0.9243910 22.36534 0.9285549 21.98743 0.9327188 21.61319 0.9368827 21.24261 0.9410467 20.87572 0.9452106 20.51254 0.9493745 20.15304 0.9535384 19.79725 0.9577023 19.44517 0.9618663 19.09682 0.9660302 18.75219 0.9701941 18.41129 0.9743580 18.07411 0.9785219 17.74068 0.9826859 17.41099 0.9868498 17.08504 0.9910137 16.76283 0.9951776 16.44437 0.9993415 16.12965 1.003505 15.81867 1.007669 15.51142 1.011833 15.20794 1.015997 14.90816 1.020161 14.61215 1.024325 14.31985 1.028489 14.03128 1.032653 13.74642 1.036817 13.46529 1.040981 13.18784 1.045145 12.91409 1.049309 12.64404 1.053473 12.37767 1.057636 12.11497 1.061800 11.85592 1.065964 11.60052 1.070128 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1.723864 2.5451660E-02 1.728028 2.4353027E-02 1.732192 2.3330688E-02 1.736356 2.2361755E-02 1.740520 2.1453857E-02 1.744684 2.0576477E-02 1.748848 1.9767761E-02 1.753012 1.8989563E-02 1.757176 1.8257141E-02 1.761340 1.7562866E-02 1.765503 1.6906738E-02 1.769667 1.6288757E-02 1.773831 1.5693665E-02 1.777995 1.5136719E-02 1.782159 1.4602661E-02 1.786323 1.4091492E-02 1.790487 1.3610840E-02 1.794651 1.3160706E-02 1.798815 1.2725830E-02 1.802979 1.2313843E-02 1.807143 1.1917114E-02 1.811307 1.1543274E-02 1.815471 1.1177063E-02 1.819634 1.0837555E-02 1.823798 1.0505676E-02 1.827962 1.0192871E-02 1.832126 9.8915100E-03 1.836290 9.6054077E-03 1.840454 9.3269348E-03 1.844618 9.0599060E-03 1.848782 8.8005066E-03 1.852946 8.5563660E-03 1.857110 8.3160400E-03 1.861274 8.0871582E-03 1.865438 7.8620911E-03 1.869601 7.6522827E-03 1.873765 7.4348450E-03 1.877929 7.2402954E-03 1.882093 7.0381165E-03 1.886257 6.8550110E-03 1.890421 6.6719055E-03 1.894585 6.4926147E-03 1.898749 6.3209534E-03 1.902913 6.1454773E-03 1.907077 5.9814453E-03 1.911241 5.8212280E-03 1.915405 5.6571960E-03 1.919569 5.5046082E-03 1.923733 5.3596497E-03 1.927896 5.2146912E-03 1.932060 5.0697327E-03 1.936224 4.9324036E-03 1.940388 4.7950745E-03 1.944552 4.6653748E-03 1.948716 4.5356750E-03 1.952880 4.4021606E-03 1.957044 4.2839050E-03 1.961208 4.1580200E-03 1.965372 4.0435791E-03 1.969536 3.9215088E-03 1.973700 3.8070679E-03 1.977864 3.6926270E-03 1.982027 3.5896301E-03 1.986191 3.4790039E-03 1.990355 3.3798218E-03 1.994519 3.2768250E-03 1.998683 3.1738281E-03 2.002847 3.0784607E-03 2.007011 2.9830933E-03 2.011175 2.8877258E-03 2.015339 2.7961731E-03 2.019503 2.7046204E-03 2.023667 2.6168823E-03 2.027831 2.5329590E-03 2.031995 2.4490356E-03 2.036159 2.3651123E-03 2.040322 2.2888184E-03 2.044486 2.2048950E-03 2.048650 2.1324158E-03 2.052814 2.0561218E-03 2.056978 1.9874573E-03 2.061142 1.9149780E-03 2.065306 1.8463135E-03 2.069470 1.7776489E-03 2.073634 1.7204285E-03 2.077798 1.6517639E-03 2.081962 1.5869141E-03 2.086126 1.5258789E-03 2.090289 1.4686584E-03 2.094453 1.4152527E-03 2.098617 1.3580322E-03 2.102781 1.3008118E-03 2.106945 1.2550354E-03 2.111109 1.2016296E-03 2.115273 1.1482239E-03 2.119437 1.1024475E-03 2.123601 1.0528564E-03 2.127765 1.0108948E-03 2.131929 9.6511841E-04 2.136093 9.1934204E-04 2.140257 8.7356567E-04 2.144420 8.4304810E-04 2.148584 8.0108643E-04 2.152748 7.6293945E-04 2.156912 7.2479248E-04 2.161076 6.9427490E-04 2.165240 6.5994263E-04 2.169404 6.2561035E-04 2.173568 5.9127808E-04 2.177732 5.6838989E-04 2.181896 5.3787231E-04 2.186060 5.0735474E-04 2.190224 4.8065186E-04 2.194387 4.5776367E-04 2.198551 4.2724609E-04 2.202715 4.0054321E-04 2.206879 3.7384033E-04 2.211043 3.5858154E-04 2.215207 3.3569336E-04 2.219371 3.1661987E-04 2.223535 2.9373169E-04 2.227699 2.7465820E-04 2.231863 2.5939941E-04 2.236027 2.4032593E-04 2.240191 2.2125244E-04 2.244355 2.0599365E-04 2.248518 1.9454956E-04 2.252682 1.7929077E-04 2.256846 1.6403198E-04 2.261010 1.4877319E-04 2.265174 1.3732910E-04 2.269338 1.2588501E-04 2.273502 1.1444092E-04 2.277666 1.0299683E-04 2.281830 9.5367432E-05 2.285994 8.3923340E-05 2.290158 7.2479248E-05 2.294322 6.4849854E-05 2.298486 6.1035156E-05 2.302649 5.3405762E-05 2.306813 4.5776367E-05 2.310977 3.8146973E-05 2.315141 3.8146973E-05 2.319305 3.0517578E-05 2.323469 2.2888184E-05 2.327633 1.5258789E-05 2.331797 1.5258789E-05 2.335961 1.1444092E-05 2.340125 7.6293945E-06 2.344289 0.0000000E+00 L=0 Npoint= 540 0.0000000E+00 78.14117 4.1639232E-03 78.15331 8.3278464E-03 78.16810 1.2491770E-02 78.17908 1.6655693E-02 78.18361 2.0819616E-02 78.18018 2.4983540E-02 78.16777 2.9147463E-02 78.14568 3.3311386E-02 78.11331 3.7475310E-02 78.07035 4.1639231E-02 78.01661 4.5803156E-02 77.95200 4.9967080E-02 77.87646 5.4131001E-02 77.78999 5.8294926E-02 77.69261 6.2458847E-02 77.58439 6.6622771E-02 77.46541 7.0786692E-02 77.33581 7.4950621E-02 77.19573 7.9114541E-02 77.04536 8.3278462E-02 76.88488 8.7442391E-02 76.71449 9.1606312E-02 76.53438 9.5770232E-02 76.34470 9.9934161E-02 76.14555 0.1040981 75.93694 0.1082620 75.71886 0.1124259 75.49129 0.1165899 75.25436 0.1207538 75.00832 0.1249177 74.75356 0.1290816 74.49042 0.1332455 74.21922 0.1374095 73.94019 0.1415734 73.65350 0.1457373 73.35929 0.1499012 73.05774 0.1540652 72.74898 0.1582291 72.43316 0.1623930 72.11043 0.1665569 71.78091 0.1707208 71.44473 0.1748848 71.10199 0.1790487 70.75282 0.1832126 70.39730 0.1873765 70.03555 0.1915405 69.66766 0.1957044 69.29375 0.1998683 68.91393 0.2040322 68.52830 0.2081962 68.13699 0.2123601 67.74011 0.2165240 67.33780 0.2206879 66.93020 0.2248518 66.51743 0.2290158 66.09962 0.2331797 65.67694 0.2373436 65.24950 0.2415075 64.81746 0.2456715 64.38095 0.2498354 63.94010 0.2539993 63.49504 0.2581632 63.04592 0.2623272 62.59285 0.2664911 62.13596 0.2706550 61.67537 0.2748189 61.21120 0.2789828 60.74359 0.2831468 60.27266 0.2873107 59.79855 0.2914746 59.32139 0.2956386 58.84134 0.2998025 58.35854 0.3039664 57.87315 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