!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! #info ./psgen ncpp 21:51:34 oct 11 2026 dani fhi pseudopotential tool fhipp - version rev270603B chemical symbol Zr nuclear charge 40.00 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 539 1.024700 0.156250E-03 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! 6 0.00 ! iexc , exmix 2 ! nshells 0 2 ! L values 4.00000 ! Z val 1.39137900 ! alpha 2.71 ! Rcutoff 693 0.0000000E+00 68.03051 4.1544014E-03 68.20187 8.3088027E-03 68.36382 1.2463205E-02 68.81094 1.6617605E-02 69.38658 2.0772006E-02 67.82413 2.4926409E-02 58.08788 2.9080810E-02 41.54896 3.3235211E-02 39.04364 3.7389614E-02 54.69595 4.1544013E-02 68.69395 4.5698415E-02 73.73921 4.9852818E-02 73.73287 5.4007217E-02 72.34754 5.8161620E-02 71.03078 6.2316019E-02 70.09013 6.6470422E-02 69.47785 7.0624821E-02 69.09045 7.4779227E-02 68.84399 7.8933626E-02 68.68382 8.3088025E-02 68.57639 8.7242432E-02 68.50089 9.1396831E-02 68.44630 9.5551230E-02 68.40494 9.9705637E-02 68.37302 0.1038600 68.34763 0.1080144 68.32675 0.1121688 68.30938 0.1163232 68.29443 0.1204776 68.28151 0.1246320 68.26951 0.1287864 68.25806 0.1329408 68.24664 0.1370952 68.23462 0.1412496 68.22176 0.1454040 68.20747 0.1495585 68.19155 0.1537129 68.17339 0.1578673 68.15237 0.1620217 68.12831 0.1661761 68.10036 0.1703304 68.06819 0.1744849 68.03127 0.1786393 67.98891 0.1827937 67.94077 0.1869481 67.88618 0.1911025 67.82457 0.1952569 67.75543 0.1994113 67.67803 0.2035657 67.59193 0.2077201 67.49640 0.2118745 67.39101 0.2160289 67.27497 0.2201833 67.14797 0.2243377 67.00924 0.2284921 66.85829 0.2326465 66.69464 0.2368009 66.51783 0.2409553 66.32751 0.2451097 66.12323 0.2492641 65.90480 0.2534185 65.67194 0.2575729 65.42453 0.2617273 65.16269 0.2658817 64.88634 0.2700361 64.59599 0.2741905 64.29184 0.2783449 63.97450 0.2824993 63.64473 0.2866537 63.30335 0.2908081 62.95163 0.2949625 62.59082 0.2991169 62.22235 0.3032713 61.84806 0.3074257 61.46980 0.3115801 61.08984 0.3157345 60.71036 0.3198889 60.33412 0.3240433 59.96368 0.3281977 59.60191 0.3323521 59.25179 0.3365065 58.91635 0.3406609 58.59861 0.3448153 58.30169 0.3489697 58.02838 0.3531241 57.78166 0.3572785 57.56396 0.3614329 57.37769 0.3655873 57.22459 0.3697417 57.10625 0.3738961 57.02346 0.3780505 56.97666 0.3822049 56.96547 0.3863593 56.98885 0.3905137 57.04515 0.3946681 57.13182 0.3988225 57.24571 0.4029769 57.38322 0.4071313 57.53966 0.4112857 57.71053 0.4154401 57.89043 0.4195945 58.07410 0.4237489 58.25616 0.4279034 58.43090 0.4320577 58.59357 0.4362122 58.73899 0.4403665 58.86281 0.4445210 58.96120 0.4486753 59.03055 0.4528297 59.06824 0.4569842 59.07205 0.4611385 59.04044 0.4652930 58.97236 0.4694473 58.86748 0.4736018 58.72596 0.4777562 58.54834 0.4819106 58.33603 0.4860650 58.09035 0.4902194 57.81335 0.4943738 57.50755 0.4985282 57.17536 0.5026826 56.81973 0.5068370 56.44402 0.5109914 56.05119 0.5151458 55.64468 0.5193002 55.22811 0.5234545 54.80449 0.5276090 54.37704 0.5317634 53.94921 0.5359178 53.52340 0.5400722 53.10210 0.5442266 52.68786 0.5483810 52.28222 0.5525354 51.88660 0.5566898 51.50209 0.5608442 51.12938 0.5649986 50.76885 0.5691530 50.42025 0.5733074 50.08332 0.5774618 49.75769 0.5816162 49.44254 0.5857706 49.13655 0.5899250 48.83916 0.5940794 48.54932 0.5982338 48.26554 0.6023882 47.98689 0.6065426 47.71244 0.6106970 47.44118 0.6148514 47.17195 0.6190058 46.90411 0.6231602 46.63694 0.6273146 46.36971 0.6314690 46.10191 0.6356234 45.83307 0.6397778 45.56279 0.6439322 45.29089 0.6480866 45.01706 0.6522410 44.74114 0.6563954 44.46303 0.6605498 44.18282 0.6647042 43.90038 0.6688586 43.61573 0.6730130 43.32896 0.6771674 43.04026 0.6813218 42.74961 0.6854762 42.45713 0.6896306 42.16299 0.6937850 41.86735 0.6979395 41.57032 0.7020938 41.27200 0.7062482 40.97257 0.7104026 40.67218 0.7145571 40.37094 0.7187114 40.06898 0.7228658 39.76641 0.7270203 39.46337 0.7311746 39.15997 0.7353290 38.85629 0.7394834 38.55245 0.7436379 38.24854 0.7477922 37.94463 0.7519466 37.64080 0.7561011 37.33715 0.7602555 37.03372 0.7644098 36.73058 0.7685643 36.42779 0.7727187 36.12539 0.7768731 35.82346 0.7810274 35.52200 0.7851819 35.22107 0.7893363 34.92072 0.7934906 34.62098 0.7976451 34.32187 0.8017995 34.02342 0.8059539 33.72566 0.8101082 33.42863 0.8142627 33.13234 0.8184171 32.83681 0.8225715 32.54206 0.8267259 32.24812 0.8308803 31.95502 0.8350347 31.66276 0.8391891 31.37137 0.8433435 31.08085 0.8474979 30.79125 0.8516523 30.50257 0.8558067 30.21482 0.8599611 29.92804 0.8641155 29.64223 0.8682699 29.35742 0.8724243 29.07362 0.8765787 28.79085 0.8807331 28.50914 0.8848875 28.22849 0.8890419 27.94893 0.8931963 27.67048 0.8973507 27.39316 0.9015051 27.11699 0.9056595 26.84197 0.9098139 26.56815 0.9139683 26.29553 0.9181227 26.02413 0.9222771 25.75397 0.9264315 25.48507 0.9305859 25.21745 0.9347403 24.95112 0.9388947 24.68612 0.9430491 24.42244 0.9472035 24.16011 0.9513579 23.89915 0.9555123 23.63958 0.9596667 23.38140 0.9638211 23.12464 0.9679755 22.86931 0.9721299 22.61542 0.9762843 22.36300 0.9804387 22.11205 0.9845932 21.86259 0.9887475 21.61462 0.9929019 21.36818 0.9970563 21.12325 1.001211 20.87986 1.005365 20.63802 1.009520 20.39774 1.013674 20.15902 1.017828 19.92189 1.021983 19.68634 1.026137 19.45238 1.030292 19.22004 1.034446 18.98930 1.038600 18.76018 1.042755 18.53268 1.046909 18.30682 1.051064 18.08259 1.055218 17.86001 1.059372 17.63907 1.063527 17.41978 1.067681 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0.1238232 1.977495 0.1199875 1.981649 0.1162796 1.985804 0.1126842 1.989958 0.1092033 1.994113 0.1058331 1.998267 0.1025715 2.002421 9.9414825E-02 2.006576 9.6355438E-02 2.010730 9.3397141E-02 2.014885 9.0530396E-02 2.019039 8.7757111E-02 2.023193 8.5077286E-02 2.027348 8.2479477E-02 2.031502 7.9967499E-02 2.035657 7.7535629E-02 2.039811 7.5181961E-02 2.043966 7.2902679E-02 2.048120 7.0701599E-02 2.052274 6.8567276E-02 2.056429 6.6503525E-02 2.060583 6.4504623E-02 2.064738 6.2570572E-02 2.068892 6.0701370E-02 2.073046 5.8895111E-02 2.077201 5.7140350E-02 2.081355 5.5448532E-02 2.085510 5.3806305E-02 2.089664 5.2221298E-02 2.093818 5.0687790E-02 2.097973 4.9200058E-02 2.102127 4.7760010E-02 2.106282 4.6367645E-02 2.110436 4.5015335E-02 2.114590 4.3710709E-02 2.118745 4.2449951E-02 2.122899 4.1227341E-02 2.127053 4.0042877E-02 2.131208 3.8896561E-02 2.135362 3.7784576E-02 2.139517 3.6714554E-02 2.143671 3.5671234E-02 2.147825 3.4662247E-02 2.151980 3.3683777E-02 2.156134 3.2735825E-02 2.160289 3.1818390E-02 2.164443 3.0929565E-02 2.168597 3.0067444E-02 2.172752 2.9233932E-02 2.176906 2.8423309E-02 2.181061 2.7639389E-02 2.185215 2.6878357E-02 2.189369 2.6142120E-02 2.193524 2.5428772E-02 2.197678 2.4730682E-02 2.201833 2.4057388E-02 2.205987 2.3405075E-02 2.210141 2.2769928E-02 2.214296 2.2155762E-02 2.218450 2.1554947E-02 2.222605 2.0973206E-02 2.226759 2.0410538E-02 2.230914 1.9861221E-02 2.235068 1.9332886E-02 2.239222 1.8817902E-02 2.243377 1.8316269E-02 2.247531 1.7826080E-02 2.251686 1.7353058E-02 2.255840 1.6891479E-02 2.259994 1.6447067E-02 2.264149 1.6008377E-02 2.268303 1.5583038E-02 2.272458 1.5171051E-02 2.276612 1.4766693E-02 2.280766 1.4379501E-02 2.284921 1.4001846E-02 2.289075 1.3628006E-02 2.293230 1.3267517E-02 2.297384 1.2916565E-02 2.301538 1.2575150E-02 2.305693 1.2247086E-02 2.309847 1.1922836E-02 2.314002 1.1606216E-02 2.318156 1.1297226E-02 2.322310 1.0997772E-02 2.326465 1.0705948E-02 2.330619 1.0421753E-02 2.334774 1.0141373E-02 2.338928 9.8724365E-03 2.343082 9.6092224E-03 2.347237 9.3498230E-03 2.351391 9.1018677E-03 2.355546 8.8558197E-03 2.359700 8.6174011E-03 2.363854 8.3847046E-03 2.368009 8.1558228E-03 2.372163 7.9345703E-03 2.376318 7.7209473E-03 2.380472 7.5092316E-03 2.384626 7.3013306E-03 2.388781 7.0991516E-03 2.392935 6.9026947E-03 2.397089 6.7138672E-03 2.401244 6.5269470E-03 2.405398 6.3438416E-03 2.409553 6.1664581E-03 2.413707 5.9928894E-03 2.417862 5.8212280E-03 2.422016 5.6571960E-03 2.426170 5.4969788E-03 2.430325 5.3386688E-03 2.434479 5.1822662E-03 2.438634 5.0315857E-03 2.442788 4.8847198E-03 2.446942 4.7435760E-03 2.451097 4.6043396E-03 2.455251 4.4670105E-03 2.459406 4.3334961E-03 2.463560 4.2018890E-03 2.467714 4.0779114E-03 2.471869 3.9558411E-03 2.476023 3.8318634E-03 2.480178 3.7155151E-03 2.484332 3.6010742E-03 2.488487 3.4904480E-03 2.492641 3.3798218E-03 2.496795 3.2711029E-03 2.500950 3.1681061E-03 2.505104 3.0670166E-03 2.509259 2.9678345E-03 2.513413 2.8724670E-03 2.517567 2.7790070E-03 2.521722 2.6855469E-03 2.525876 2.5978088E-03 2.530030 2.5100708E-03 2.534185 2.4261475E-03 2.538339 2.3441315E-03 2.542494 2.2659302E-03 2.546648 2.1858215E-03 2.550802 2.1076202E-03 2.554957 2.0351410E-03 2.559111 1.9626617E-03 2.563266 1.8939972E-03 2.567420 1.8253326E-03 2.571574 1.7585754E-03 2.575729 1.6918182E-03 2.579883 1.6307831E-03 2.584038 1.5716553E-03 2.588192 1.5106201E-03 2.592346 1.4533997E-03 2.596501 1.3942719E-03 2.600655 1.3408661E-03 2.604810 1.2874603E-03 2.608964 1.2378693E-03 2.613118 1.1863708E-03 2.617273 1.1386871E-03 2.621427 1.0910034E-03 2.625582 1.0471344E-03 2.629736 1.0013580E-03 2.633890 9.6130371E-04 2.638045 9.1743469E-04 2.642199 8.7738037E-04 2.646354 8.3923340E-04 2.650508 8.0108643E-04 2.654662 7.6484680E-04 2.658817 7.3051453E-04 2.662971 6.9618225E-04 2.667126 6.6184998E-04 2.671280 6.3133240E-04 2.675435 6.0081482E-04 2.679589 5.7220459E-04 2.683743 5.4359436E-04 2.687898 5.1498413E-04 2.692052 4.8828125E-04 2.696207 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