!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! #info ./psgen ncpp 21:50:58 oct 11 2026 dani fhi pseudopotential tool fhipp - version rev270603B chemical symbol Mn nuclear charge 25.00 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 519 1.024700 0.250000E-03 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! 6 0.00 ! iexc , exmix 2 ! nshells 0 2 ! L values 7.00000 ! Z val 1.69604909 ! alpha 1.92 ! Rcutoff 579 0.0000000E+00 -343.3695 4.0803151E-03 -129.3379 8.1606302E-03 84.67577 1.2240945E-02 64.23189 1.6321260E-02 63.97331 2.0401577E-02 64.43242 2.4481891E-02 65.15926 2.8562207E-02 66.08905 3.2642521E-02 67.15865 3.6722835E-02 68.31827 4.0803153E-02 69.52461 4.4883467E-02 70.74357 4.8963781E-02 71.93748 5.3044096E-02 73.07406 5.7124414E-02 74.11139 6.1204728E-02 75.00781 6.5285042E-02 75.71337 6.9365360E-02 76.17691 7.3445670E-02 76.34309 7.7525988E-02 76.15878 8.1606306E-02 75.57991 8.5686617E-02 74.57703 8.9766935E-02 73.14917 9.3847252E-02 71.33281 9.7927563E-02 69.21555 0.1020079 66.94107 0.1060882 64.71316 0.1101685 62.78123 0.1142488 61.41890 0.1183291 60.88336 0.1224095 61.36676 0.1264898 62.94634 0.1305701 65.55014 0.1346504 68.94977 0.1387307 72.79729 0.1428110 76.69308 0.1468913 80.26422 0.1509717 83.21311 0.1550520 85.33223 0.1591323 86.49709 0.1632126 86.66390 0.1672929 85.88692 0.1713732 84.34704 0.1754536 82.35696 0.1795339 80.29877 0.1836142 78.50985 0.1876945 77.17718 0.1917748 76.31310 0.1958551 75.80855 0.1999355 75.51901 0.2040158 75.32317 0.2080961 75.14398 0.2121764 74.94213 0.2162567 74.70518 0.2203370 74.43526 0.2244173 74.14055 0.2284977 73.82966 0.2325780 73.51041 0.2366583 73.18883 0.2407386 72.86839 0.2448189 72.55147 0.2488992 72.23824 0.2529795 71.92855 0.2570598 71.62103 0.2611402 71.31414 0.2652205 71.00584 0.2693008 70.69436 0.2733811 70.37777 0.2774614 70.05470 0.2815417 69.72388 0.2856221 69.38437 0.2897024 69.03592 0.2937827 68.67823 0.2978630 68.31170 0.3019433 67.93659 0.3060236 67.55369 0.3101040 67.16347 0.3141843 66.76667 0.3182646 66.36386 0.3223449 65.95580 0.3264252 65.54300 0.3305055 65.12597 0.3345858 64.70518 0.3386662 64.28089 0.3427465 63.85364 0.3468268 63.42351 0.3509071 62.99094 0.3549874 62.55605 0.3590677 62.11906 0.3631481 61.68008 0.3672284 61.23942 0.3713087 60.79708 0.3753890 60.35329 0.3794693 59.90805 0.3835496 59.46158 0.3876300 59.01393 0.3917103 58.56516 0.3957906 58.11539 0.3998709 57.66467 0.4039512 57.21311 0.4080315 56.76072 0.4121118 56.30759 0.4161921 55.85378 0.4202725 55.39935 0.4243528 54.94427 0.4284331 54.48868 0.4325134 54.03258 0.4365937 53.57605 0.4406740 53.11909 0.4447544 52.66178 0.4488347 52.20412 0.4529150 51.74618 0.4569953 51.28798 0.4610756 50.82961 0.4651559 50.37101 0.4692363 49.91232 0.4733166 49.45353 0.4773969 48.99468 0.4814772 48.53581 0.4855575 48.07702 0.4896378 47.61831 0.4937181 47.15971 0.4977984 46.70129 0.5018787 46.24308 0.5059591 45.78514 0.5100394 45.32754 0.5141197 44.87026 0.5182000 44.41342 0.5222803 43.95706 0.5263606 43.50119 0.5304410 43.04591 0.5345213 42.59124 0.5386016 42.13727 0.5426819 41.68403 0.5467622 41.23158 0.5508425 40.77999 0.5549229 40.32932 0.5590032 39.87960 0.5630835 39.43089 0.5671638 38.98329 0.5712441 38.53683 0.5753244 38.09158 0.5794048 37.64757 0.5834851 37.20490 0.5875654 36.76363 0.5916457 36.32377 0.5957260 35.88544 0.5998063 35.44869 0.6038867 35.01353 0.6079670 34.58008 0.6120473 34.14839 0.6161276 33.71848 0.6202079 33.29044 0.6242882 32.86433 0.6283686 32.44021 0.6324489 32.01809 0.6365291 31.59812 0.6406095 31.18026 0.6446898 30.76463 0.6487701 30.35125 0.6528504 29.94019 0.6569307 29.53148 0.6610110 29.12522 0.6650914 28.72141 0.6691717 28.32014 0.6732520 27.92140 0.6773323 27.52531 0.6814126 27.13187 0.6854929 26.74117 0.6895733 26.35318 0.6936536 25.96803 0.6977339 25.58569 0.7018142 25.20625 0.7058945 24.82973 0.7099748 24.45621 0.7140552 24.08564 0.7181355 23.71813 0.7222158 23.35368 0.7262961 22.99236 0.7303764 22.63417 0.7344567 22.27914 0.7385371 21.92733 0.7426174 21.57874 0.7466977 21.23343 0.7507780 20.89140 0.7548583 20.55266 0.7589386 20.21728 0.7630190 19.88524 0.7670993 19.55661 0.7711796 19.23137 0.7752599 18.90954 0.7793402 18.59115 0.7834205 18.27622 0.7875009 17.96475 0.7915812 17.65676 0.7956614 17.35229 0.7997418 17.05128 0.8038221 16.75381 0.8079024 16.45986 0.8119828 16.16944 0.8160630 15.88255 0.8201433 15.59917 0.8242237 15.31935 0.8283040 15.04306 0.8323843 14.77030 0.8364646 14.50108 0.8405449 14.23537 0.8446252 13.97319 0.8487055 13.71452 0.8527859 13.45935 0.8568662 13.20766 0.8609465 12.95946 0.8650268 12.71472 0.8691071 12.47343 0.8731874 12.23557 0.8772678 12.00112 0.8813481 11.77006 0.8854284 11.54237 0.8895087 11.31802 0.8935890 11.09699 0.8976693 10.87926 0.9017497 10.66479 0.9058300 10.45356 0.9099103 10.24554 0.9139906 10.04068 0.9180709 9.838966 0.9221512 9.640366 0.9262316 9.444855 0.9303119 9.252373 0.9343922 9.062889 0.9384725 8.876366 0.9425528 8.692780 0.9466331 8.512093 0.9507135 8.334244 0.9547938 8.159218 0.9588740 7.986969 0.9629544 7.817444 0.9670347 7.650612 0.9711150 7.486450 0.9751953 7.324890 0.9792756 7.165924 0.9833559 7.009476 0.9874363 6.855537 0.9915166 6.704056 0.9955969 6.555016 0.9996772 6.408340 1.003757 6.264030 1.007838 6.122025 1.011918 5.982300 1.015998 5.844826 1.020079 5.709564 1.024159 5.576485 1.028239 5.445557 1.032320 5.316727 1.036400 5.190002 1.040480 5.065331 1.044561 4.942696 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1.481154 6.4270020E-02 1.485235 6.1248779E-02 1.489315 5.8410645E-02 1.493395 5.5747986E-02 1.497476 5.3215027E-02 1.501556 5.0842285E-02 1.505636 4.8599243E-02 1.509717 4.6485901E-02 1.513797 4.4502258E-02 1.517877 4.2633057E-02 1.521958 4.0870667E-02 1.526038 3.9215088E-02 1.530118 3.7651062E-02 1.534199 3.6178589E-02 1.538279 3.4790039E-02 1.542359 3.3477783E-02 1.546439 3.2241821E-02 1.550520 3.1074524E-02 1.554600 2.9975891E-02 1.558680 2.8938293E-02 1.562761 2.7961731E-02 1.566841 2.7038574E-02 1.570921 2.6153564E-02 1.575002 2.5321960E-02 1.579082 2.4536133E-02 1.583162 2.3788452E-02 1.587243 2.3071289E-02 1.591323 2.2399902E-02 1.595403 2.1759033E-02 1.599484 2.1144867E-02 1.603564 2.0565033E-02 1.607644 2.0008087E-02 1.611724 1.9481659E-02 1.615805 1.8966675E-02 1.619885 1.8474579E-02 1.623966 1.8009186E-02 1.628046 1.7555237E-02 1.632126 1.7124176E-02 1.636206 1.6716003E-02 1.640287 1.6315460E-02 1.644367 1.5926361E-02 1.648447 1.5548706E-02 1.652528 1.5186310E-02 1.656608 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1.3999939E-03 2.011595 1.3427734E-03 2.015676 1.2969971E-03 2.019756 1.2474060E-03 2.023836 1.2054443E-03 2.027917 1.1596680E-03 2.031997 1.1215210E-03 2.036077 1.0795593E-03 2.040158 1.0375977E-03 2.044238 9.9563599E-04 2.048318 9.5748901E-04 2.052398 9.2315674E-04 2.056479 8.8500977E-04 2.060559 8.4686279E-04 2.064640 8.1634521E-04 2.068720 7.8201294E-04 2.072800 7.5149536E-04 2.076880 7.1716309E-04 2.080961 6.9046021E-04 2.085041 6.5994263E-04 2.089121 6.3705444E-04 2.093202 6.0653687E-04 2.097282 5.8364868E-04 2.101362 5.6076050E-04 2.105443 5.3405762E-04 2.109523 5.0354004E-04 2.113603 4.8065186E-04 2.117684 4.6157837E-04 2.121764 4.4250488E-04 2.125844 4.1961670E-04 2.129925 4.0435791E-04 2.134005 3.8528442E-04 2.138085 3.6621094E-04 2.142165 3.4713745E-04 2.146246 3.3187866E-04 2.150326 3.1661987E-04 2.154406 3.0136108E-04 2.158487 2.7847290E-04 2.162567 2.6321411E-04 2.166647 2.5558472E-04 2.170728 2.4414062E-04 2.174808 2.2888184E-04 2.178888 2.1743774E-04 2.182969 2.0599365E-04 2.187049 1.9454956E-04 2.191129 1.8310547E-04 2.195210 1.7166138E-04 2.199290 1.6403198E-04 2.203370 1.4877319E-04 2.207451 1.3732910E-04 2.211531 1.2969971E-04 2.215611 1.2207031E-04 2.219692 1.1444092E-04 2.223772 1.0681152E-04 2.227852 9.9182129E-05 2.231932 9.5367432E-05 2.236013 8.7738037E-05 2.240093 8.3923340E-05 2.244173 7.6293945E-05 2.248254 7.2479248E-05 2.252334 6.8664551E-05 2.256414 5.7220459E-05 2.260495 5.3405762E-05 2.264575 4.9591064E-05 2.268655 4.5776367E-05 2.272736 3.8146973E-05 2.276816 3.8146973E-05 2.280896 3.0517578E-05 2.284976 3.0517578E-05 2.289057 2.6702881E-05 2.293137 2.6702881E-05 2.297217 2.2888184E-05 2.301298 2.2888184E-05 2.305378 1.1444092E-05 2.309458 1.1444092E-05 2.313539 1.5258789E-05 2.317619 1.1444092E-05 2.321699 1.1444092E-05 2.325780 1.1444092E-05 2.329860 7.6293945E-06 2.333940 7.6293945E-06 2.338021 7.6293945E-06 2.342101 7.6293945E-06 2.346181 7.6293945E-06 2.350261 3.8146973E-06 2.354342 3.8146973E-06 2.358422 0.0000000E+00 L=0 Npoint= 470 0.0000000E+00 28.71399 4.0803151E-03 28.74377 8.1606302E-03 28.79497 1.2240945E-02 28.85724 1.6321260E-02 28.92677 2.0401577E-02 29.00127 2.4481891E-02 29.07920 2.8562207E-02 29.15944 3.2642521E-02 29.24112 3.6722835E-02 29.32356 4.0803153E-02 29.40623 4.4883467E-02 29.48868 4.8963781E-02 29.57052 5.3044096E-02 29.65138 5.7124414E-02 29.73089 6.1204728E-02 29.80876 6.5285042E-02 29.88478 6.9365360E-02 29.95880 7.3445670E-02 30.03072 7.7525988E-02 30.10044 8.1606306E-02 30.16784 8.5686617E-02 30.23285 8.9766935E-02 30.29537 9.3847252E-02 30.35532 9.7927563E-02 30.41262 0.1020079 30.46719 0.1060882 30.51898 0.1101685 30.56792 0.1142488 30.61397 0.1183291 30.65707 0.1224095 30.69719 0.1264898 30.73431 0.1305701 30.76840 0.1346504 30.79944 0.1387307 30.82743 0.1428110 30.85235 0.1468913 30.87422 0.1509717 30.89303 0.1550520 30.90878 0.1591323 30.92147 0.1632126 30.93112 0.1672929 30.93773 0.1713732 30.94130 0.1754536 30.94186 0.1795339 30.93943 0.1836142 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