!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! #info ./psgen ncpp 21:50:48 oct 11 2026 dani fhi pseudopotential tool fhipp - version rev270603B chemical symbol Hf nuclear charge 72.00 total charge 0.00 number of core states 12 number of valence states 2 exchange-correlation model 6 GGA Perdew/Burke/Ernzerhof scalar-relativistic mode parameters radial mesh 563 1.024700 0.868056E-04 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! 6 0.00 ! iexc , exmix 2 ! nshells 0 2 ! L values 4.00000 ! Z val 1.41073763 ! alpha 2.87 ! Rcutoff 685 0.0000000E+00 70.73894 4.1453158E-03 70.96834 8.2906317E-03 71.19812 1.2435948E-02 71.57513 1.6581263E-02 71.99496 2.0726578E-02 72.05299 2.4871895E-02 70.83537 2.9017210E-02 67.11611 3.3162527E-02 60.57728 3.7307844E-02 53.54973 4.1453157E-02 50.33050 4.5598473E-02 53.08570 4.9743790E-02 59.63210 5.3889103E-02 66.21542 5.8034420E-02 70.71333 6.2179737E-02 72.96698 6.6325054E-02 73.67493 7.0470370E-02 73.56544 7.4615687E-02 73.12505 7.8760996E-02 72.61145 8.2906313E-02 72.13654 8.7051630E-02 71.73611 9.1196947E-02 71.41097 9.5342264E-02 71.14989 9.9487580E-02 70.93944 0.1036329 70.76631 0.1077782 70.62071 0.1119235 70.49538 0.1160688 70.38407 0.1202142 70.28347 0.1243595 70.19016 0.1285048 70.10229 0.1326501 70.01862 0.1367954 69.93784 0.1409407 69.85954 0.1450861 69.78274 0.1492314 69.70670 0.1533767 69.62999 0.1575220 69.55124 0.1616673 69.47013 0.1658126 69.38847 0.1699580 69.30777 0.1741033 69.22788 0.1782486 69.14757 0.1823939 69.06626 0.1865392 68.98382 0.1906845 68.89989 0.1948298 68.81409 0.1989752 68.72634 0.2031205 68.63606 0.2072658 68.54329 0.2114111 68.44783 0.2155564 68.34937 0.2197017 68.24786 0.2238470 68.14297 0.2279924 68.03448 0.2321377 67.92213 0.2362830 67.80553 0.2404283 67.68443 0.2445736 67.55859 0.2487189 67.42754 0.2528643 67.29111 0.2570096 67.14890 0.2611549 67.00066 0.2653002 66.84613 0.2694455 66.68497 0.2735908 66.51701 0.2777362 66.34201 0.2818815 66.15969 0.2860268 65.96987 0.2901721 65.77245 0.2943174 65.56717 0.2984627 65.35403 0.3026080 65.13290 0.3067534 64.90371 0.3108987 64.66652 0.3150440 64.42131 0.3191893 64.16823 0.3233346 63.90739 0.3274800 63.63895 0.3316253 63.36325 0.3357706 63.08049 0.3399159 62.79108 0.3440612 62.49557 0.3482065 62.19431 0.3523518 61.88793 0.3564972 61.57714 0.3606425 61.26254 0.3647878 60.94502 0.3689331 60.62540 0.3730784 60.30459 0.3772237 59.98364 0.3813691 59.66351 0.3855144 59.34535 0.3896597 59.03034 0.3938050 58.71956 0.3979503 58.41441 0.4020956 58.11592 0.4062409 57.82549 0.4103863 57.54427 0.4145316 57.27346 0.4186769 57.01427 0.4228222 56.76777 0.4269675 56.53497 0.4311128 56.31680 0.4352582 56.11409 0.4394035 55.92741 0.4435488 55.75729 0.4476941 55.60406 0.4518394 55.46781 0.4559847 55.34848 0.4601300 55.24570 0.4642754 55.15895 0.4684207 55.08752 0.4725660 55.03038 0.4767113 54.98637 0.4808566 54.95405 0.4850020 54.93190 0.4891472 54.91823 0.4932926 54.91105 0.4974379 54.90857 0.5015832 54.90876 0.5057285 54.90939 0.5098739 54.90864 0.5140191 54.90443 0.5181645 54.89466 0.5223098 54.87765 0.5264551 54.85164 0.5306004 54.81487 0.5347458 54.76605 0.5388911 54.70391 0.5430363 54.62726 0.5471817 54.53528 0.5513270 54.42732 0.5554723 54.30285 0.5596176 54.16155 0.5637630 54.00333 0.5679083 53.82829 0.5720536 53.63666 0.5761989 53.42877 0.5803442 53.20517 0.5844895 52.96661 0.5886348 52.71371 0.5927802 52.44731 0.5969255 52.16844 0.6010708 51.87804 0.6052161 51.57704 0.6093614 51.26651 0.6135067 50.94765 0.6176521 50.62138 0.6217974 50.28873 0.6259427 49.95084 0.6300880 49.60872 0.6342333 49.26324 0.6383786 48.91532 0.6425239 48.56593 0.6466693 48.21582 0.6508146 47.86570 0.6549599 47.51625 0.6591052 47.16814 0.6632505 46.82185 0.6673958 46.47783 0.6715412 46.13651 0.6756865 45.79815 0.6798318 45.46307 0.6839771 45.13147 0.6881224 44.80344 0.6922677 44.47900 0.6964130 44.15826 0.7005584 43.84122 0.7047037 43.52781 0.7088490 43.21781 0.7129943 42.91121 0.7171396 42.60789 0.7212849 42.30768 0.7254303 42.01028 0.7295756 41.71560 0.7337209 41.42345 0.7378662 41.13364 0.7420115 40.84593 0.7461568 40.56013 0.7503021 40.27608 0.7544475 39.99361 0.7585928 39.71254 0.7627381 39.43269 0.7668834 39.15393 0.7710288 38.87614 0.7751740 38.59919 0.7793193 38.32295 0.7834647 38.04735 0.7876100 37.77228 0.7917553 37.49767 0.7959006 37.22347 0.8000460 36.94962 0.8041912 36.67608 0.8083366 36.40280 0.8124819 36.12976 0.8166272 35.85693 0.8207725 35.58434 0.8249179 35.31196 0.8290632 35.03978 0.8332084 34.76780 0.8373538 34.49605 0.8414991 34.22455 0.8456444 33.95330 0.8497897 33.68232 0.8539351 33.41162 0.8580804 33.14125 0.8622257 32.87124 0.8663710 32.60160 0.8705163 32.33236 0.8746616 32.06355 0.8788069 31.79519 0.8829523 31.52733 0.8870976 31.25999 0.8912429 30.99320 0.8953882 30.72699 0.8995335 30.46138 0.9036788 30.19641 0.9078242 29.93211 0.9119695 29.66850 0.9161148 29.40561 0.9202601 29.14346 0.9244054 28.88208 0.9285507 28.62149 0.9326960 28.36172 0.9368414 28.10280 0.9409867 27.84473 0.9451320 27.58754 0.9492773 27.33127 0.9534226 27.07591 0.9575679 26.82149 0.9617133 26.56804 0.9658586 26.31556 0.9700039 26.06408 0.9741492 25.81361 0.9782945 25.56416 0.9824398 25.31575 0.9865851 25.06840 0.9907305 24.82211 0.9948758 24.57690 0.9990211 24.33278 1.003166 24.08978 1.007312 23.84789 1.011457 23.60712 1.015602 23.36749 1.019748 23.12901 1.023893 22.89168 1.028038 22.65552 1.032184 22.42053 1.036329 22.18673 1.040474 21.95412 1.044620 21.72271 1.048765 21.49250 1.052910 21.26352 1.057055 21.03575 1.061201 20.80920 1.065346 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1.297484 10.03769 1.301629 9.886890 1.305774 9.737415 1.309920 9.589241 1.314065 9.442383 1.318210 9.296844 1.322356 9.152603 1.326501 9.009686 1.330646 8.868073 1.334792 8.727776 1.338937 8.588787 1.343082 8.451115 1.347228 8.314754 1.351373 8.179699 1.355518 8.045967 1.359664 7.913536 1.363809 7.782429 1.367954 7.652626 1.372100 7.524136 1.376245 7.396961 1.380390 7.271095 1.384535 7.146545 1.388681 7.023304 1.392826 6.901379 1.396971 6.780762 1.401117 6.661457 1.405262 6.543465 1.409407 6.426785 1.413553 6.311413 1.417698 6.197346 1.421843 6.084591 1.425989 5.973137 1.430134 5.862995 1.434279 5.754162 1.438425 5.646622 1.442570 5.540390 1.446715 5.435455 1.450861 5.331821 1.455006 5.229477 1.459151 5.128429 1.463296 5.028671 1.467442 4.930195 1.471587 4.833012 1.475732 4.737106 1.479878 4.642483 1.484023 4.549126 1.488168 4.457050 1.492314 4.366230 1.496459 4.276676 1.500604 4.188385 1.504750 4.101337 1.508895 4.015545 1.513040 3.930996 1.517186 3.847683 1.521331 3.765602 1.525476 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1.973170 0.1397285 1.977316 0.1345043 1.981461 0.1294727 1.985606 0.1246223 1.989752 0.1199455 1.993897 0.1154423 1.998042 0.1111031 2.002187 0.1069260 2.006333 0.1029034 2.010478 9.9027634E-02 2.014623 9.5306396E-02 2.018769 9.1720581E-02 2.022914 8.8270187E-02 2.027059 8.4957123E-02 2.031205 8.1766129E-02 2.035350 7.8699112E-02 2.039495 7.5748444E-02 2.043641 7.2917938E-02 2.047786 7.0196152E-02 2.051931 6.7577362E-02 2.056077 6.5065384E-02 2.060222 6.2650681E-02 2.064367 6.0333252E-02 2.068513 5.8109283E-02 2.072658 5.5973053E-02 2.076803 5.3922653E-02 2.080949 5.1954269E-02 2.085094 5.0067902E-02 2.089239 4.8254013E-02 2.093385 4.6516418E-02 2.097530 4.4847488E-02 2.101675 4.3247223E-02 2.105820 4.1709900E-02 2.109966 4.0235519E-02 2.114111 3.8824081E-02 2.118256 3.7473679E-02 2.122402 3.6172867E-02 2.126547 3.4929276E-02 2.130692 3.3739090E-02 2.134838 3.2594681E-02 2.138983 3.1496048E-02 2.143128 3.0443192E-02 2.147274 2.9434204E-02 2.151419 2.8463364E-02 2.155564 2.7532578E-02 2.159709 2.6641846E-02 2.163855 2.5783539E-02 2.168000 2.4965286E-02 2.172145 2.4183273E-02 2.176291 2.3427963E-02 2.180436 2.2703171E-02 2.184582 2.2005081E-02 2.188727 2.1339417E-02 2.192872 2.0696640E-02 2.197017 2.0080566E-02 2.201163 1.9487381E-02 2.205308 1.8917084E-02 2.209453 1.8365860E-02 2.213599 1.7837524E-02 2.217744 1.7332077E-02 2.221889 1.6843796E-02 2.226035 1.6372681E-02 2.230180 1.5922546E-02 2.234325 1.5489578E-02 2.238471 1.5068054E-02 2.242616 1.4661789E-02 2.246761 1.4272690E-02 2.250906 1.3895035E-02 2.255052 1.3526917E-02 2.259197 1.3177872E-02 2.263342 1.2834549E-02 2.267488 1.2502670E-02 2.271633 1.2182236E-02 2.275778 1.1875153E-02 2.279924 1.1575699E-02 2.284069 1.1287689E-02 2.288214 1.1007309E-02 2.292360 1.0734558E-02 2.296505 1.0471344E-02 2.300650 1.0213852E-02 2.304796 9.9639893E-03 2.308941 9.7198486E-03 2.313086 9.4833374E-03 2.317231 9.2525482E-03 2.321377 9.0274811E-03 2.325522 8.8062286E-03 2.329668 8.5945129E-03 2.333813 8.3885193E-03 2.337958 8.1844330E-03 2.342103 7.9879761E-03 2.346249 7.7972412E-03 2.350394 7.6103210E-03 2.354539 7.4253082E-03 2.358685 7.2441101E-03 2.362830 7.0705414E-03 2.366975 6.8969727E-03 2.371121 6.7272186E-03 2.375266 6.5650940E-03 2.379411 6.4010620E-03 2.383557 6.2427521E-03 2.387702 6.0844421E-03 2.391847 5.9356689E-03 2.395993 5.7888031E-03 2.400138 5.6419373E-03 2.404283 5.5007935E-03 2.408428 5.3615570E-03 2.412574 5.2204132E-03 2.416719 5.0849915E-03 2.420864 4.9552917E-03 2.425010 4.8255920E-03 2.429155 4.6997070E-03 2.433300 4.5757294E-03 2.437446 4.4517517E-03 2.441591 4.3296814E-03 2.445736 4.2114258E-03 2.449882 4.0988922E-03 2.454027 3.9863586E-03 2.458172 3.8719177E-03 2.462317 3.7670135E-03 2.466463 3.6602020E-03 2.470608 3.5514832E-03 2.474754 3.4484863E-03 2.478899 3.3493042E-03 2.483044 3.2520294E-03 2.487190 3.1528473E-03 2.491335 3.0612946E-03 2.495480 2.9678345E-03 2.499625 2.8762817E-03 2.503771 2.7847290E-03 2.507916 2.7008057E-03 2.512061 2.6130676E-03 2.516207 2.5291443E-03 2.520352 2.4490356E-03 2.524497 2.3670197E-03 2.528643 2.2888184E-03 2.532788 2.2125244E-03 2.536933 2.1381378E-03 2.541079 2.0637512E-03 2.545224 1.9931793E-03 2.549369 1.9245148E-03 2.553514 1.8558502E-03 2.557660 1.7871857E-03 2.561805 1.7204285E-03 2.565950 1.6593933E-03 2.570096 1.5964508E-03 2.574241 1.5354156E-03 2.578386 1.4762878E-03 2.582532 1.4209747E-03 2.586677 1.3656616E-03 2.590822 1.3084412E-03 2.594968 1.2569427E-03 2.599113 1.2035370E-03 2.603258 1.1558533E-03 2.607404 1.1081696E-03 2.611549 1.0604858E-03 2.615694 1.0128021E-03 2.619840 9.6702576E-04 2.623985 9.2506409E-04 2.628130 8.8119507E-04 2.632276 8.4114075E-04 2.636421 8.0299377E-04 2.640566 7.6484680E-04 2.644711 7.2479248E-04 2.648857 6.9046021E-04 2.653002 6.5612793E-04 2.657147 6.2179565E-04 2.661293 5.8746338E-04 2.665438 5.5885315E-04 2.669583 5.2833557E-04 2.673729 4.9781799E-04 2.677874 4.6730042E-04 2.682019 4.4441223E-04 2.686165 4.1770935E-04 2.690310 3.9100647E-04 2.694455 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