!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! #info ./psgen ncpp 21:51:27 oct 11 2026 dani fhi pseudopotential tool fhipp - version rev270603B chemical symbol Ti nuclear charge 22.00 total charge 0.00 number of core states 5 number of valence states 2 exchange-correlation model 6 GGA Perdew/Burke/Ernzerhof scalar-relativistic mode parameters radial mesh 515 1.024700 0.284091E-03 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! 6 0.00 ! iexc , exmix 2 ! nshells 0 2 ! L values 4.00000 ! Z val 1.47460663 ! alpha 2.23 ! Rcutoff 646 0.0000000E+00 188.8154 4.2055626E-03 62.12163 8.4111253E-03 -64.57581 1.2616687E-02 95.28432 1.6822251E-02 69.05301 2.1027813E-02 64.02240 2.5233375E-02 63.45262 2.9438937E-02 63.49236 3.3644501E-02 63.69024 3.7850063E-02 63.97655 4.2055625E-02 64.33076 4.6261188E-02 64.73915 5.0466750E-02 65.18796 5.4672312E-02 65.66542 5.8877874E-02 66.15965 6.3083440E-02 66.66029 6.7289002E-02 67.15697 7.1494564E-02 67.63882 7.5700127E-02 68.09573 7.9905689E-02 68.51634 8.4111251E-02 68.88842 8.8316813E-02 69.19837 9.2522375E-02 69.43207 9.6727937E-02 69.57336 0.1009335 69.60525 0.1051391 69.51025 0.1093446 69.27051 0.1135502 68.86927 0.1177557 68.29184 0.1219613 67.52790 0.1261669 66.57454 0.1303724 65.43851 0.1345780 64.14109 0.1387836 62.72177 0.1429891 61.24189 0.1471947 59.78807 0.1514003 58.47190 0.1556058 57.42662 0.1598114 56.79780 0.1640169 56.72703 0.1682225 57.32729 0.1724281 58.65510 0.1766336 60.68121 0.1808392 63.27448 0.1850448 66.20692 0.1892503 69.18611 0.1934559 71.90611 0.1976614 74.09914 0.2018670 75.57073 0.2060726 76.21622 0.2102781 76.02435 0.2144837 75.08244 0.2186892 73.57502 0.2228948 71.76127 0.2271004 69.92892 0.2313059 68.32759 0.2355115 67.09370 0.2397171 66.25836 0.2439226 65.75610 0.2481282 65.47717 0.2523338 65.32163 0.2565393 65.20462 0.2607449 65.07709 0.2649505 64.91309 0.2691560 64.70528 0.2733616 64.45801 0.2775671 64.17757 0.2817727 63.87424 0.2859783 63.55643 0.2901838 63.23154 0.2943894 62.90511 0.2985950 62.58084 0.3028005 62.26104 0.3070061 61.94683 0.3112116 61.63836 0.3154172 61.33508 0.3196228 61.03627 0.3238283 60.74065 0.3280339 60.44712 0.3322394 60.15426 0.3364450 59.86088 0.3406506 59.56579 0.3448561 59.26786 0.3490617 58.96617 0.3532673 58.65990 0.3574728 58.34848 0.3616784 58.03140 0.3658839 57.70841 0.3700895 57.37944 0.3742951 57.04452 0.3785006 56.70375 0.3827062 56.35748 0.3869117 56.00597 0.3911173 55.64963 0.3953229 55.28886 0.3995284 54.92407 0.4037340 54.55568 0.4079396 54.18404 0.4121451 53.80957 0.4163507 53.43256 0.4205562 53.05337 0.4247618 52.67222 0.4289674 52.28940 0.4331729 51.90511 0.4373785 51.51957 0.4415841 51.13293 0.4457896 50.74541 0.4499952 50.35710 0.4542007 49.96817 0.4584063 49.57873 0.4626119 49.18889 0.4668174 48.79876 0.4710230 48.40845 0.4752286 48.01802 0.4794341 47.62757 0.4836397 47.23719 0.4878452 46.84696 0.4920508 46.45692 0.4962564 46.06717 0.5004619 45.67777 0.5046675 45.28877 0.5088730 44.90023 0.5130786 44.51221 0.5172842 44.12475 0.5214897 43.73793 0.5256953 43.35178 0.5299009 42.96634 0.5341064 42.58167 0.5383120 42.19781 0.5425175 41.81480 0.5467231 41.43270 0.5509287 41.05151 0.5551342 40.67131 0.5593398 40.29211 0.5635454 39.91396 0.5677509 39.53691 0.5719565 39.16098 0.5761620 38.78621 0.5803676 38.41263 0.5845732 38.04028 0.5887787 37.66917 0.5929843 37.29939 0.5971899 36.93091 0.6013954 36.56380 0.6056010 36.19808 0.6098065 35.83379 0.6140121 35.47095 0.6182177 35.10959 0.6224232 34.74976 0.6266288 34.39145 0.6308344 34.03473 0.6350399 33.67961 0.6392455 33.32614 0.6434511 32.97431 0.6476566 32.62417 0.6518622 32.27576 0.6560677 31.92909 0.6602733 31.58420 0.6644789 31.24109 0.6686844 30.89982 0.6728900 30.56039 0.6770956 30.22284 0.6813011 29.88719 0.6855067 29.55344 0.6897122 29.22167 0.6939178 28.89185 0.6981234 28.56403 0.7023289 28.23823 0.7065345 27.91445 0.7107401 27.59275 0.7149456 27.27312 0.7191512 26.95558 0.7233568 26.64017 0.7275623 26.32690 0.7317679 26.01579 0.7359734 25.70686 0.7401790 25.40012 0.7443846 25.09558 0.7485901 24.79328 0.7527957 24.49322 0.7570013 24.19543 0.7612068 23.89992 0.7654124 23.60670 0.7696179 23.31578 0.7738235 23.02720 0.7780291 22.74096 0.7822346 22.45706 0.7864402 22.17553 0.7906458 21.89637 0.7948513 21.61962 0.7990569 21.34527 0.8032625 21.07333 0.8074680 20.80382 0.8116736 20.53675 0.8158791 20.27213 0.8200847 20.00998 0.8242903 19.75029 0.8284958 19.49310 0.8327014 19.23838 0.8369070 18.98618 0.8411125 18.73647 0.8453181 18.48929 0.8495236 18.24463 0.8537292 18.00250 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5.0354004E-04 2.485487 4.8065186E-04 2.489693 4.6157837E-04 2.493899 4.3869019E-04 2.498104 4.1770935E-04 2.502310 3.9672852E-04 2.506515 3.7765503E-04 2.510721 3.6048889E-04 2.514926 3.3950806E-04 2.519132 3.2424927E-04 2.523338 3.0708313E-04 2.527543 2.9182434E-04 2.531749 2.7847290E-04 2.535954 2.6130676E-04 2.540160 2.4795532E-04 2.544365 2.3269653E-04 2.548571 2.1934509E-04 2.552777 2.0790100E-04 2.556982 1.9454956E-04 2.561188 1.8501282E-04 2.565393 1.7166138E-04 2.569599 1.6403198E-04 2.573804 1.5258789E-04 2.578010 1.4305115E-04 2.582215 1.3351440E-04 2.586421 1.2397766E-04 2.590626 1.1444092E-04 2.594832 1.0681152E-04 2.599038 9.9182129E-05 2.603243 9.3460083E-05 2.607449 8.5830688E-05 2.611654 7.8201294E-05 2.615860 7.0571899E-05 2.620065 6.6757202E-05 2.624271 6.2942505E-05 2.628477 5.5313110E-05 2.632682 4.9591064E-05 2.636888 4.3869019E-05 2.641093 4.0054321E-05 2.645299 3.8146973E-05 2.649504 3.2424927E-05 2.653710 3.0517578E-05 2.657916 2.4795532E-05 2.662121 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