#==================================================================================# # All liquid iron TDI, including PAW-14, PAW-8, and PAW-16. No Frenkel correction #==================================================================================# Fe137 144Fe N= 1 V[A^3]= 3.1614 rho[g/cc]= 29.3332 T[K]= 25000 P[GPa]= 4994.5650 2.7170 E[Ha/Fe]= 1.38479858 0.00106238 F_DFT[Ha/Fe]= 0.17943049 0.00001857 # PAW-14 Fe145 144Fe N= 1 V[A^3]= 3.1938 rho[g/cc]= 29.0351 T[K]= 30000 P[GPa]= 5007.9720 3.5170 E[Ha/Fe]= 1.44132592 0.00141143 F_DFT[Ha/Fe]= -0.10495769 0.00001696 # PAW-14 Fe153 144Fe N= 1 V[A^3]= 3.4349 rho[g/cc]= 26.9969 T[K]= 24000 P[GPa]= 3988.1780 5.9030 E[Ha/Fe]= 1.12152401 0.00267823 F_DFT[Ha/Fe]= -0.05078026 0.00002871 # PAW-14 Fe163 144Fe N= 1 V[A^3]= 3.4416 rho[g/cc]= 26.9449 T[K]= 25000 P[GPa]= 4000.7970 1.8340 E[Ha/Fe]= 1.13675779 0.00081318 F_DFT[Ha/Fe]= -0.10642470 0.00001837 # PAW-14 Fe169 144Fe N= 1 V[A^3]= 3.4627 rho[g/cc]= 26.7807 T[K]= 27500 P[GPa]= 4002.0410 1.5090 E[Ha/Fe]= 1.16500124 0.00070896 F_DFT[Ha/Fe]= -0.25205535 0.00003592 # PAW-14 Fe176 144Fe N= 1 V[A^3]= 3.7681 rho[g/cc]= 24.6102 T[K]= 18000 P[GPa]= 3003.7140 1.2470 E[Ha/Fe]= 0.79803740 0.00069791 F_DFT[Ha/Fe]= -0.03033306 0.00001706 # PAW-14 Fe187 144Fe N= 1 V[A^3]= 3.7894 rho[g/cc]= 24.4715 T[K]= 20000 P[GPa]= 2997.8620 1.5440 E[Ha/Fe]= 0.81790452 0.00082425 F_DFT[Ha/Fe]= -0.13888427 0.00002032 # PAW-14 Fe243 144Fe N= 1 V[A^3]= 3.8126 rho[g/cc]= 24.3225 T[K]= 22500 P[GPa]= 2998.8610 1.1200 E[Ha/Fe]= 0.84526326 0.00062363 F_DFT[Ha/Fe]= -0.27711739 0.00002306 # PAW-14 Fe248 144Fe N= 1 V[A^3]= 3.4501 rho[g/cc]= 26.8787 T[K]= 26000 P[GPa]= 4003.7820 1.0790 E[Ha/Fe]= 1.14916957 0.00044746 F_DFT[Ha/Fe]= -0.16414014 0.00002201 # PAW-14 Fe253 144Fe N= 1 V[A^3]= 3.1795 rho[g/cc]= 29.1655 T[K]= 27500 P[GPa]= 4992.6830 3.4370 E[Ha/Fe]= 1.41111355 0.00140851 F_DFT[Ha/Fe]= 0.03805688 0.00001880 # PAW-14 Fe263 144Fe N= 1 V[A^3]= 5.4556 rho[g/cc]= 16.9978 T[K]= 15000 P[GPa]= 1002.9640 0.9430 E[Ha/Fe]= 0.17261043 0.00064642 F_DFT[Ha/Fe]= -0.57582821 0.00001580 # PAW-14 Fe268 144Fe N= 1 V[A^3]= 4.3218 rho[g/cc]= 21.4568 T[K]= 15000 P[GPa]= 1991.9220 0.9920 E[Ha/Fe]= 0.47639170 0.00063315 F_DFT[Ha/Fe]= -0.20554667 0.00001182 # PAW-14 Fe277 144Fe N= 1 V[A^3]= 4.3892 rho[g/cc]= 21.1274 T[K]= 20000 P[GPa]= 1995.1590 1.2540 E[Ha/Fe]= 0.53272689 0.00081538 F_DFT[Ha/Fe]= -0.47654951 0.00000876 # PAW-14 Fe282 144Fe N= 1 V[A^3]= 5.3919 rho[g/cc]= 17.1984 T[K]= 12500 P[GPa]= 1000.1030 0.6110 E[Ha/Fe]= 0.14367437 0.00047424 F_DFT[Ha/Fe]= -0.44050786 0.00001165 # PAW-14 Fe287 144Fe N= 1 V[A^3]= 5.3178 rho[g/cc]= 17.4381 T[K]= 10000 P[GPa]= 1001.1900 0.7270 E[Ha/Fe]= 0.11524986 0.00054356 F_DFT[Ha/Fe]= -0.31198404 0.00001449 # PAW-14 Fe331 144Fe N= 1 V[A^3]= 3.1649 rho[g/cc]= 29.3007 T[K]= 26000 P[GPa]= 5008.0340 1.5740 E[Ha/Fe]= 1.39845057 0.00068356 F_DFT[Ha/Fe]= 0.12898360 0.00002199 # PAW-14 Fe341 144Fe N= 1 V[A^3]= 4.3577 rho[g/cc]= 21.2802 T[K]= 18000 P[GPa]= 2002.6880 1.4430 E[Ha/Fe]= 0.51390640 0.00090219 F_DFT[Ha/Fe]= -0.36292281 0.00001439 # PAW-14 Fe387 144Fe N= 1 V[A^3]= 6.5982 rho[g/cc]= 14.0542 T[K]= 10000 P[GPa]= 495.2240 0.6730 E[Ha/Fe]= -0.04979512 0.00053784 F_DFT[Ha/Fe]= -0.52084874 0.00001104 # PAW-14 Fe397 144Fe N= 1 V[A^3]= 6.4943 rho[g/cc]= 14.2790 T[K]= 7500 P[GPa]= 487.9890 0.5980 E[Ha/Fe]= -0.08007985 0.00042708 F_DFT[Ha/Fe]= -0.39732172 0.00001605 # PAW-14 Fe511 144Fe N= 1 V[A^3]= 7.4248 rho[g/cc]= 12.4895 T[K]= 7500 P[GPa]= 301.0270 0.2830 E[Ha/Fe]= -0.14073431 0.00025056 F_DFT[Ha/Fe]= -0.47934377 0.00002126 # PAW-14 Fe546 144Fe N= 1 V[A^3]= 5.2509 rho[g/cc]= 17.6603 T[K]= 20000 P[GPa]= 1203.3940 0.8670 E[Ha/Fe]= 0.29313533 0.00057666 F_DFT[Ha/Fe]= -0.78405026 0.00001900 # PAW-14 Fe551 144Fe N= 1 V[A^3]= 5.2509 rho[g/cc]= 17.6603 T[K]= 25000 P[GPa]= 1282.3370 2.1000 E[Ha/Fe]= 0.37634504 0.00148936 F_DFT[Ha/Fe]= -1.06297750 0.00002574 # PAW-14 Fe556 144Fe N= 1 V[A^3]= 5.2509 rho[g/cc]= 17.6603 T[K]= 30000 P[GPa]= 1357.2050 1.8840 E[Ha/Fe]= 0.45815764 0.00132139 F_DFT[Ha/Fe]= -1.35826514 0.00004197 # PAW-14 Fe561 144Fe N= 1 V[A^3]= 5.2509 rho[g/cc]= 17.6603 T[K]= 35000 P[GPa]= 1437.7080 1.7860 E[Ha/Fe]= 0.54488289 0.00129396 F_DFT[Ha/Fe]= -1.66765944 0.00003203 # PAW-14 Fe566 144Fe N= 1 V[A^3]= 4.3467 rho[g/cc]= 21.3343 T[K]= 20000 P[GPa]= 2055.2270 1.4780 E[Ha/Fe]= 0.55202040 0.00091484 F_DFT[Ha/Fe]= -0.45666389 0.00002033 # PAW-14 Fe571 144Fe N= 1 V[A^3]= 4.3467 rho[g/cc]= 21.3343 T[K]= 25000 P[GPa]= 2145.3340 1.9330 E[Ha/Fe]= 0.63378784 0.00113016 F_DFT[Ha/Fe]= -0.71796153 0.00002126 # PAW-14 Fe576 144Fe N= 1 V[A^3]= 4.3467 rho[g/cc]= 21.3343 T[K]= 30000 P[GPa]= 2237.8690 2.2970 E[Ha/Fe]= 0.71739046 0.00129994 F_DFT[Ha/Fe]= -0.99596488 0.00002032 # PAW-14 Fe581 144Fe N= 1 V[A^3]= 4.3467 rho[g/cc]= 21.3343 T[K]= 35000 P[GPa]= 2323.4660 2.6250 E[Ha/Fe]= 0.79720395 0.00147022 F_DFT[Ha/Fe]= -1.28800616 0.00003412 # PAW-14 Fe586 144Fe N= 1 V[A^3]= 3.7490 rho[g/cc]= 24.7352 T[K]= 20000 P[GPa]= 3081.3070 3.0230 E[Ha/Fe]= 0.83928305 0.00157459 F_DFT[Ha/Fe]= -0.11106951 0.00002872 # PAW-14 Fe591 144Fe N= 1 V[A^3]= 3.7490 rho[g/cc]= 24.7352 T[K]= 25000 P[GPa]= 3196.3900 3.1010 E[Ha/Fe]= 0.92697628 0.00152422 F_DFT[Ha/Fe]= -0.35856289 0.00002558 # PAW-14 Fe596 144Fe N= 1 V[A^3]= 3.7490 rho[g/cc]= 24.7352 T[K]= 30000 P[GPa]= 3301.8890 2.5880 E[Ha/Fe]= 1.01007444 0.00141635 F_DFT[Ha/Fe]= -0.62300188 0.00004320 # PAW-14 Fe601 144Fe N= 1 V[A^3]= 3.7490 rho[g/cc]= 24.7352 T[K]= 35000 P[GPa]= 3412.1420 3.5960 E[Ha/Fe]= 1.09452698 0.00178233 F_DFT[Ha/Fe]= -0.90139361 0.00003122 # PAW-14 Fe606 144Fe N= 1 V[A^3]= 3.4129 rho[g/cc]= 27.1716 T[K]= 20000 P[GPa]= 3932.7980 6.2970 E[Ha/Fe]= 1.05719951 0.00304946 F_DFT[Ha/Fe]= 0.15819153 0.00003120 # PAW-14 Fe611 144Fe N= 1 V[A^3]= 3.4129 rho[g/cc]= 27.1716 T[K]= 25000 P[GPa]= 4093.6890 3.2310 E[Ha/Fe]= 1.16120103 0.00148126 F_DFT[Ha/Fe]= -0.07947885 0.00003069 # PAW-14 Fe616 144Fe N= 1 V[A^3]= 3.4129 rho[g/cc]= 27.1716 T[K]= 30000 P[GPa]= 4216.4690 2.9370 E[Ha/Fe]= 1.24622781 0.00133193 F_DFT[Ha/Fe]= -0.33526810 0.00003069 # PAW-14 Fe621 144Fe N= 1 V[A^3]= 3.4129 rho[g/cc]= 27.1716 T[K]= 35000 P[GPa]= 4330.6370 3.5570 E[Ha/Fe]= 1.32679803 0.00169335 F_DFT[Ha/Fe]= -0.60519396 0.00002880 # PAW-14 Fe626 144Fe N= 1 V[A^3]= 3.1391 rho[g/cc]= 29.5411 T[K]= 20000 P[GPa]= 4945.7730 2.8080 E[Ha/Fe]= 1.32102202 0.00104327 F_DFT[Ha/Fe]= 0.43463867 0.00002665 # PAW-14 Fe631 144Fe N= 1 V[A^3]= 3.1391 rho[g/cc]= 29.5411 T[K]= 25000 P[GPa]= 5072.6720 3.4600 E[Ha/Fe]= 1.40160252 0.00132154 F_DFT[Ha/Fe]= 0.20642203 0.00002505 # PAW-14 Fe636 144Fe N= 1 V[A^3]= 3.1391 rho[g/cc]= 29.5411 T[K]= 30000 P[GPa]= 5217.3800 4.2370 E[Ha/Fe]= 1.48893244 0.00157442 F_DFT[Ha/Fe]= -0.04076836 0.00002883 # PAW-14 Fe641 144Fe N= 1 V[A^3]= 3.1391 rho[g/cc]= 29.5411 T[K]= 35000 P[GPa]= 5362.7730 5.5330 E[Ha/Fe]= 1.57634956 0.00197599 F_DFT[Ha/Fe]= -0.30273840 0.00002940 # PAW-14 Fe649 144Fe N= 1 V[A^3]= 7.2526 rho[g/cc]= 12.7861 T[K]= 6000 P[GPa]= 308.0450 0.3290 E[Ha/Fe]= -0.15596147 0.00028097 F_DFT[Ha/Fe]= -0.40257560 0.00001598 # PAW-14 Fe867 144Fe N= 1 V[A^3]= 9.2743 rho[g/cc]= 9.9989 T[K]= 6000 P[GPa]= 110.6070 0.2530 E[Ha/Fe]= -0.21241066 0.00020615 F_DFT[Ha/Fe]= -0.49141685 0.00003883 # PAW-14 Fe872 144Fe N= 1 V[A^3]= 8.0861 rho[g/cc]= 11.4682 T[K]= 6000 P[GPa]= 200.5660 0.4660 E[Ha/Fe]= -0.18866025 0.00035505 F_DFT[Ha/Fe]= -0.45033815 0.00002590 # PAW-14 Fe877 144Fe N= 1 V[A^3]= 7.2983 rho[g/cc]= 12.7060 T[K]= 6000 P[GPa]= 300.9020 0.7610 E[Ha/Fe]= -0.15829104 0.00061190 F_DFT[Ha/Fe]= -0.40581291 0.00001712 # PAW-14 Fe882 144Fe N= 1 V[A^3]= 6.9916 rho[g/cc]= 13.2635 T[K]= 6000 P[GPa]= 348.8240 0.3670 E[Ha/Fe]= -0.14530885 0.00029260 F_DFT[Ha/Fe]= -0.59584650 0.00002318 # PAW-14 Fe887 144Fe N= 1 V[A^3]= 9.7809 rho[g/cc]= 9.4810 T[K]= 7500 P[GPa]= 100.6080 0.5980 E[Ha/Fe]= -0.19510321 0.00042568 F_DFT[Ha/Fe]= -0.57699824 0.00002437 # PAW-14 Fe892 144Fe N= 1 V[A^3]= 8.2653 rho[g/cc]= 11.2195 T[K]= 7500 P[GPa]= 199.7080 0.4610 E[Ha/Fe]= -0.17164311 0.00037906 F_DFT[Ha/Fe]= -0.52688551 0.00001901 # PAW-14 Fe897 144Fe N= 1 V[A^3]= 7.4352 rho[g/cc]= 12.4722 T[K]= 7500 P[GPa]= 296.9100 0.7750 E[Ha/Fe]= -0.14344256 0.00060390 F_DFT[Ha/Fe]= -0.48007862 0.00001676 # PAW-14 Fe902 144Fe N= 1 V[A^3]= 6.8621 rho[g/cc]= 13.5137 T[K]= 7500 P[GPa]= 401.3540 0.7810 E[Ha/Fe]= -0.10841761 0.00063068 F_DFT[Ha/Fe]= -0.43446457 0.00001782 # PAW-14 Fe907 144Fe N= 1 V[A^3]= 6.4453 rho[g/cc]= 14.3878 T[K]= 7500 P[GPa]= 500.4130 0.5350 E[Ha/Fe]= -0.07647014 0.00041369 F_DFT[Ha/Fe]= -0.39167697 0.00001568 # PAW-14 Fe912 144Fe N= 1 V[A^3]= 6.1186 rho[g/cc]= 15.1560 T[K]= 7500 P[GPa]= 596.7540 0.7330 E[Ha/Fe]= -0.04555322 0.00058047 F_DFT[Ha/Fe]= -0.35227894 0.00001736 # PAW-14 Fe917 144Fe N= 1 V[A^3]= 5.8446 rho[g/cc]= 15.8664 T[K]= 7500 P[GPa]= 699.3100 0.3520 E[Ha/Fe]= -0.01152307 0.00026830 F_DFT[Ha/Fe]= -0.31207356 0.00002318 # PAW-14 Fe922 144Fe N= 1 V[A^3]= 10.3115 rho[g/cc]= 8.9931 T[K]= 10000 P[GPa]= 99.9320 0.2760 E[Ha/Fe]= -0.16297881 0.00020634 F_DFT[Ha/Fe]= -0.72316237 0.00002079 # PAW-14 Fe927 144Fe N= 1 V[A^3]= 8.5592 rho[g/cc]= 10.8343 T[K]= 10000 P[GPa]= 201.2630 0.6070 E[Ha/Fe]= -0.14042419 0.00051669 F_DFT[Ha/Fe]= -0.66549267 0.00001740 # PAW-14 Fe932 144Fe N= 1 V[A^3]= 7.6485 rho[g/cc]= 12.1243 T[K]= 10000 P[GPa]= 298.2830 0.6770 E[Ha/Fe]= -0.11305211 0.00059249 F_DFT[Ha/Fe]= -0.61418828 0.00001613 # PAW-14 Fe937 144Fe N= 1 V[A^3]= 7.0387 rho[g/cc]= 13.1748 T[K]= 10000 P[GPa]= 398.0160 0.7070 E[Ha/Fe]= -0.08143554 0.00058507 F_DFT[Ha/Fe]= -0.56575552 0.00001821 # PAW-14 Fe942 144Fe N= 1 V[A^3]= 6.5776 rho[g/cc]= 14.0982 T[K]= 10000 P[GPa]= 500.8780 0.5210 E[Ha/Fe]= -0.04769901 0.00037344 F_DFT[Ha/Fe]= -0.51837729 0.00001638 # PAW-14 Fe947 144Fe N= 1 V[A^3]= 6.2301 rho[g/cc]= 14.8845 T[K]= 10000 P[GPa]= 599.3030 1.0080 E[Ha/Fe]= -0.01561978 0.00075236 F_DFT[Ha/Fe]= -0.47481493 0.00002028 # PAW-14 Fe952 144Fe N= 1 V[A^3]= 5.9460 rho[g/cc]= 15.5959 T[K]= 10000 P[GPa]= 699.2870 0.6110 E[Ha/Fe]= 0.01709919 0.00048242 F_DFT[Ha/Fe]= -0.43251015 0.00002443 # PAW-14 Fe957 144Fe N= 1 V[A^3]= 5.7037 rho[g/cc]= 16.2583 T[K]= 10000 P[GPa]= 801.6590 0.6230 E[Ha/Fe]= 0.05106139 0.00044795 F_DFT[Ha/Fe]= -0.39087926 0.00001965 # PAW-14 Fe962 144Fe N= 1 V[A^3]= 5.3157 rho[g/cc]= 17.4452 T[K]= 10000 P[GPa]= 989.2210 1.5860 E[Ha/Fe]= 0.10638949 0.00110732 F_DFT[Ha/Fe]= -0.31164326 0.00002042 # PAW-14 Fe967 144Fe N= 1 V[A^3]= 10.9011 rho[g/cc]= 8.5067 T[K]= 12500 P[GPa]= 99.0520 0.4050 E[Ha/Fe]= -0.12899630 0.00029286 F_DFT[Ha/Fe]= -0.88229780 0.00003628 # PAW-14 Fe972 144Fe N= 1 V[A^3]= 8.9010 rho[g/cc]= 10.4182 T[K]= 12500 P[GPa]= 196.9180 0.6650 E[Ha/Fe]= -0.11133173 0.00051380 F_DFT[Ha/Fe]= -0.81736528 0.00002980 # PAW-14 Fe977 144Fe N= 1 V[A^3]= 7.8781 rho[g/cc]= 11.7710 T[K]= 12500 P[GPa]= 297.5090 0.8760 E[Ha/Fe]= -0.08251134 0.00069266 F_DFT[Ha/Fe]= -0.76040812 0.00002270 # PAW-14 Fe982 144Fe N= 1 V[A^3]= 7.1995 rho[g/cc]= 12.8804 T[K]= 12500 P[GPa]= 397.7450 0.7840 E[Ha/Fe]= -0.05289107 0.00068426 F_DFT[Ha/Fe]= -0.70680015 0.00002517 # PAW-14 Fe987 144Fe N= 1 V[A^3]= 6.7031 rho[g/cc]= 13.8344 T[K]= 12500 P[GPa]= 502.0520 0.7090 E[Ha/Fe]= -0.01915899 0.00055923 F_DFT[Ha/Fe]= -0.65568176 0.00002108 # PAW-14 Fe992 144Fe N= 1 V[A^3]= 6.3374 rho[g/cc]= 14.6327 T[K]= 12500 P[GPa]= 601.3840 0.9750 E[Ha/Fe]= 0.01329944 0.00077478 F_DFT[Ha/Fe]= -0.60951041 0.00001791 # PAW-14 Fe997 144Fe N= 1 V[A^3]= 6.0294 rho[g/cc]= 15.3801 T[K]= 12500 P[GPa]= 706.5020 0.7900 E[Ha/Fe]= 0.04850180 0.00057878 F_DFT[Ha/Fe]= -0.56346953 0.00001378 # PAW-14 Fe1002 144Fe N= 1 V[A^3]= 5.7694 rho[g/cc]= 16.0732 T[K]= 12500 P[GPa]= 810.5450 0.9520 E[Ha/Fe]= 0.08215410 0.00069380 F_DFT[Ha/Fe]= -0.51837126 0.00001729 # PAW-14 Fe1007 144Fe N= 1 V[A^3]= 11.5261 rho[g/cc]= 8.0455 T[K]= 15000 P[GPa]= 97.7030 0.3870 E[Ha/Fe]= -0.09387886 0.00033007 F_DFT[Ha/Fe]= -1.05192122 0.00002258 # PAW-14 Fe1012 144Fe N= 1 V[A^3]= 6.8603 rho[g/cc]= 13.5174 T[K]= 15000 P[GPa]= 498.0860 0.7770 E[Ha/Fe]= 0.00955313 0.00061628 F_DFT[Ha/Fe]= -0.80555141 0.00001642 # PAW-14 Fe1017 144Fe N= 1 V[A^3]= 5.8791 rho[g/cc]= 15.7733 T[K]= 15000 P[GPa]= 798.6650 0.9780 E[Ha/Fe]= 0.10605700 0.00067551 F_DFT[Ha/Fe]= -0.66287041 0.00001969 # PAW-14 Fe1022 144Fe N= 1 V[A^3]= 5.4598 rho[g/cc]= 16.9848 T[K]= 15000 P[GPa]= 1000.4780 1.0290 E[Ha/Fe]= 0.17159009 0.00068289 F_DFT[Ha/Fe]= -0.57683003 0.00001435 # PAW-14 Fe1027 144Fe N= 1 V[A^3]= 5.1370 rho[g/cc]= 18.0519 T[K]= 15000 P[GPa]= 1198.6120 1.0060 E[Ha/Fe]= 0.23363252 0.00073686 F_DFT[Ha/Fe]= -0.49565547 0.00001297 # PAW-14 Fe1032 144Fe N= 1 V[A^3]= 4.8742 rho[g/cc]= 19.0252 T[K]= 15000 P[GPa]= 1404.7700 1.0330 E[Ha/Fe]= 0.29979882 0.00069222 F_DFT[Ha/Fe]= -0.41734259 0.00001258 # PAW-14 Fe1037 144Fe N= 1 V[A^3]= 4.7638 rho[g/cc]= 19.4663 T[K]= 15000 P[GPa]= 1500.9290 1.2860 E[Ha/Fe]= 0.32866491 0.00086047 F_DFT[Ha/Fe]= -0.38060305 0.00001371 # PAW-14 Fe1042 144Fe N= 1 V[A^3]= 3.7689 rho[g/cc]= 24.6046 T[K]= 15000 P[GPa]= 2915.4580 4.3900 E[Ha/Fe]= 0.73354280 0.00252823 F_DFT[Ha/Fe]= 0.09950743 0.00002282 # PAW-14 Fe1047 144Fe N= 1 V[A^3]= 12.1392 rho[g/cc]= 7.6391 T[K]= 18000 P[GPa]= 102.2910 0.5290 E[Ha/Fe]= -0.04965161 0.00040023 F_DFT[Ha/Fe]= -1.26321950 0.00002649 # PAW-14 Fe1052 144Fe N= 1 V[A^3]= 7.0330 rho[g/cc]= 13.1854 T[K]= 18000 P[GPa]= 495.7880 1.1860 E[Ha/Fe]= 0.04435750 0.00092524 F_DFT[Ha/Fe]= -0.99339361 0.00002133 # PAW-14 Fe1057 144Fe N= 1 V[A^3]= 5.5496 rho[g/cc]= 16.7098 T[K]= 18000 P[GPa]= 996.5420 1.3920 E[Ha/Fe]= 0.20418588 0.00099772 F_DFT[Ha/Fe]= -0.75218488 0.00001185 # PAW-14 Fe1062 144Fe N= 1 V[A^3]= 4.8202 rho[g/cc]= 19.2382 T[K]= 18000 P[GPa]= 1499.2890 1.0540 E[Ha/Fe]= 0.36140892 0.00074136 F_DFT[Ha/Fe]= -0.54688333 0.00001760 # PAW-14 Fe1067 144Fe N= 1 V[A^3]= 4.3587 rho[g/cc]= 21.2753 T[K]= 18000 P[GPa]= 1997.0520 1.7590 E[Ha/Fe]= 0.51070639 0.00113278 F_DFT[Ha/Fe]= -0.36315238 0.00001535 # PAW-14 Fe1072 144Fe N= 1 V[A^3]= 4.2141 rho[g/cc]= 22.0056 T[K]= 18000 P[GPa]= 2199.5150 2.1060 E[Ha/Fe]= 0.57079408 0.00133188 F_DFT[Ha/Fe]= -0.29365967 0.00001285 # PAW-14 Fe1077 144Fe N= 1 V[A^3]= 4.0272 rho[g/cc]= 23.0264 T[K]= 18000 P[GPa]= 2495.4840 1.1770 E[Ha/Fe]= 0.65526805 0.00073232 F_DFT[Ha/Fe]= -0.19337047 0.00001457 # PAW-14 Fe1082 144Fe N= 1 V[A^3]= 12.4502 rho[g/cc]= 7.4483 T[K]= 20000 P[GPa]= 106.2290 0.7780 E[Ha/Fe]= -0.02100781 0.00069991 F_DFT[Ha/Fe]= -1.40732822 0.00002067 # PAW-14 Fe1087 144Fe N= 1 V[A^3]= 7.1304 rho[g/cc]= 13.0052 T[K]= 20000 P[GPa]= 498.2900 1.3180 E[Ha/Fe]= 0.06944099 0.00097431 F_DFT[Ha/Fe]= -1.12188554 0.00001379 # PAW-14 Fe1092 144Fe N= 1 V[A^3]= 5.6001 rho[g/cc]= 16.5590 T[K]= 20000 P[GPa]= 999.6020 1.1830 E[Ha/Fe]= 0.22839574 0.00087949 F_DFT[Ha/Fe]= -0.87201306 0.00001175 # PAW-14 Fe1097 144Fe N= 1 V[A^3]= 4.8594 rho[g/cc]= 19.0833 T[K]= 20000 P[GPa]= 1499.6940 0.9580 E[Ha/Fe]= 0.38469879 0.00065332 F_DFT[Ha/Fe]= -0.66334418 0.00001263 # PAW-14 Fe1102 144Fe N= 1 V[A^3]= 4.3858 rho[g/cc]= 21.1439 T[K]= 20000 P[GPa]= 2001.6430 1.4670 E[Ha/Fe]= 0.53510860 0.00090677 F_DFT[Ha/Fe]= -0.47481361 0.00001211 # PAW-14 Fe1107 144Fe N= 1 V[A^3]= 4.2396 rho[g/cc]= 21.8728 T[K]= 20000 P[GPa]= 2195.0350 1.9470 E[Ha/Fe]= 0.59023132 0.00121534 F_DFT[Ha/Fe]= -0.40447630 0.00001747 # PAW-14 Fe1112 144Fe N= 1 V[A^3]= 4.0454 rho[g/cc]= 22.9228 T[K]= 20000 P[GPa]= 2505.7610 1.6210 E[Ha/Fe]= 0.68110210 0.00101806 F_DFT[Ha/Fe]= -0.29990972 0.00001103 # PAW-14 Fe1117 144Fe N= 1 V[A^3]= 3.7433 rho[g/cc]= 24.7727 T[K]= 20000 P[GPa]= 3092.0770 1.6970 E[Ha/Fe]= 0.84168437 0.00091070 F_DFT[Ha/Fe]= -0.10674354 0.00002060 # PAW-14 Fe1122 144Fe N= 1 V[A^3]= 12.8592 rho[g/cc]= 7.2114 T[K]= 22500 P[GPa]= 112.2010 0.7820 E[Ha/Fe]= 0.01607825 0.00074141 F_DFT[Ha/Fe]= -1.59361861 0.00003311 # PAW-14 Fe1127 144Fe N= 1 V[A^3]= 7.2553 rho[g/cc]= 12.7814 T[K]= 22500 P[GPa]= 503.4930 0.8880 E[Ha/Fe]= 0.10305469 0.00068836 F_DFT[Ha/Fe]= -1.28806918 0.00001251 # PAW-14 Fe1132 144Fe N= 1 V[A^3]= 5.6752 rho[g/cc]= 16.3400 T[K]= 22500 P[GPa]= 999.3560 1.4260 E[Ha/Fe]= 0.25817100 0.00101661 F_DFT[Ha/Fe]= -1.02965824 0.00001640 # PAW-14 Fe1137 144Fe N= 1 V[A^3]= 4.4248 rho[g/cc]= 20.9575 T[K]= 22500 P[GPa]= 2000.9210 1.1840 E[Ha/Fe]= 0.56402757 0.00067394 F_DFT[Ha/Fe]= -0.62175718 0.00001747 # PAW-14 Fe1142 144Fe N= 1 V[A^3]= 4.0770 rho[g/cc]= 22.7455 T[K]= 22500 P[GPa]= 2500.9760 2.1570 E[Ha/Fe]= 0.70709430 0.00126354 F_DFT[Ha/Fe]= -0.44330308 0.00001987 # PAW-14 Fe1147 144Fe N= 1 V[A^3]= 3.8129 rho[g/cc]= 24.3207 T[K]= 22500 P[GPa]= 3000.5080 1.5720 E[Ha/Fe]= 0.84622135 0.00086023 F_DFT[Ha/Fe]= -0.27723308 0.00001598 # PAW-14 Fe1152 144Fe N= 1 V[A^3]= 3.6018 rho[g/cc]= 25.7466 T[K]= 22500 P[GPa]= 3495.1180 1.7920 E[Ha/Fe]= 0.97857565 0.00094681 F_DFT[Ha/Fe]= -0.12051517 0.00001560 # PAW-14 Fe1157 144Fe N= 1 V[A^3]= 3.4293 rho[g/cc]= 27.0411 T[K]= 22500 P[GPa]= 3985.8590 2.3070 E[Ha/Fe]= 1.10750579 0.00107289 F_DFT[Ha/Fe]= 0.02710375 0.00001873 # PAW-14 Fe1162 144Fe N= 1 V[A^3]= 13.1975 rho[g/cc]= 7.0265 T[K]= 24000 P[GPa]= 112.2740 0.7060 E[Ha/Fe]= 0.03692891 0.00068499 F_DFT[Ha/Fe]= -1.71027396 0.00005099 # PAW-14 Fe1167 144Fe N= 1 V[A^3]= 5.7151 rho[g/cc]= 16.2261 T[K]= 24000 P[GPa]= 1001.2130 1.0790 E[Ha/Fe]= 0.27652244 0.00079987 F_DFT[Ha/Fe]= -1.12563140 0.00002294 # PAW-14 Fe1172 144Fe N= 1 V[A^3]= 4.4462 rho[g/cc]= 20.8564 T[K]= 24000 P[GPa]= 1998.6380 1.6920 E[Ha/Fe]= 0.57945927 0.00111339 F_DFT[Ha/Fe]= -0.71134848 0.00001524 # PAW-14 Fe1177 144Fe N= 1 V[A^3]= 3.8273 rho[g/cc]= 24.2293 T[K]= 24000 P[GPa]= 3001.1320 1.7710 E[Ha/Fe]= 0.86273218 0.00094484 F_DFT[Ha/Fe]= -0.36283512 0.00001881 # PAW-14 Fe1182 144Fe N= 1 V[A^3]= 3.6130 rho[g/cc]= 25.6661 T[K]= 24000 P[GPa]= 3500.4500 1.5680 E[Ha/Fe]= 0.99653747 0.00079357 F_DFT[Ha/Fe]= -0.20371660 0.00002742 # PAW-14 Fe1187 144Fe N= 1 V[A^3]= 3.4348 rho[g/cc]= 26.9978 T[K]= 24000 P[GPa]= 4001.8920 1.8060 E[Ha/Fe]= 1.12697040 0.00087811 F_DFT[Ha/Fe]= -0.05069922 0.00001927 # PAW-14 Fe1192 144Fe N= 1 V[A^3]= 3.2831 rho[g/cc]= 28.2451 T[K]= 24000 P[GPa]= 4507.1210 1.9380 E[Ha/Fe]= 1.25537372 0.00083926 F_DFT[Ha/Fe]= 0.09724833 0.00001481 # PAW-14 Fe1197 144Fe N= 1 V[A^3]= 3.1550 rho[g/cc]= 29.3926 T[K]= 24000 P[GPa]= 4994.7340 2.3990 E[Ha/Fe]= 1.37465053 0.00089825 F_DFT[Ha/Fe]= 0.23626271 0.00001781 # PAW-14 Fe1202 144Fe N= 1 V[A^3]= 13.9386 rho[g/cc]= 6.6530 T[K]= 25000 P[GPa]= 100.2030 0.6010 E[Ha/Fe]= 0.04895646 0.00056361 F_DFT[Ha/Fe]= -1.80171181 0.00004037 # PAW-14 Fe1207 144Fe N= 1 V[A^3]= 5.7480 rho[g/cc]= 16.1330 T[K]= 25000 P[GPa]= 1000.1930 0.9850 E[Ha/Fe]= 0.28842748 0.00073726 F_DFT[Ha/Fe]= -1.19201993 0.00001350 # PAW-14 Fe1212 144Fe N= 1 V[A^3]= 4.4600 rho[g/cc]= 20.7920 T[K]= 25000 P[GPa]= 2002.3010 1.6330 E[Ha/Fe]= 0.59273872 0.00102731 F_DFT[Ha/Fe]= -0.77182278 0.00001281 # PAW-14 Fe1217 144Fe N= 1 V[A^3]= 3.8377 rho[g/cc]= 24.1635 T[K]= 25000 P[GPa]= 2999.0810 1.4840 E[Ha/Fe]= 0.87272175 0.00082447 F_DFT[Ha/Fe]= -0.42148465 0.00001306 # PAW-14 Fe1222 144Fe N= 1 V[A^3]= 3.6196 rho[g/cc]= 25.6196 T[K]= 25000 P[GPa]= 3502.9100 2.1680 E[Ha/Fe]= 1.00748325 0.00114810 F_DFT[Ha/Fe]= -0.25932146 0.00001553 # PAW-14 Fe1227 144Fe N= 1 V[A^3]= 3.4433 rho[g/cc]= 26.9311 T[K]= 25000 P[GPa]= 3986.9290 2.0520 E[Ha/Fe]= 1.13123659 0.00099514 F_DFT[Ha/Fe]= -0.10807006 0.00001846 # PAW-14 Fe1232 144Fe N= 1 V[A^3]= 3.2935 rho[g/cc]= 28.1562 T[K]= 25000 P[GPa]= 4493.5490 2.1550 E[Ha/Fe]= 1.26197214 0.00085018 F_DFT[Ha/Fe]= 0.03723897 0.00001524 # PAW-14 Fe1237 144Fe N= 1 V[A^3]= 14.2321 rho[g/cc]= 6.5158 T[K]= 26000 P[GPa]= 100.4670 0.5160 E[Ha/Fe]= 0.06336277 0.00049456 F_DFT[Ha/Fe]= -1.88318264 0.00002015 # PAW-14 Fe1242 144Fe N= 1 V[A^3]= 5.7797 rho[g/cc]= 16.0445 T[K]= 26000 P[GPa]= 998.3670 0.8300 E[Ha/Fe]= 0.29967693 0.00060268 F_DFT[Ha/Fe]= -1.25888542 0.00001812 # PAW-14 Fe1247 144Fe N= 1 V[A^3]= 4.4730 rho[g/cc]= 20.7315 T[K]= 26000 P[GPa]= 2003.1390 1.4880 E[Ha/Fe]= 0.60385638 0.00089237 F_DFT[Ha/Fe]= -0.83270405 0.00001567 # PAW-14 Fe1252 144Fe N= 1 V[A^3]= 3.8484 rho[g/cc]= 24.0965 T[K]= 26000 P[GPa]= 2995.1740 1.4030 E[Ha/Fe]= 0.88227495 0.00077699 F_DFT[Ha/Fe]= -0.48107979 0.00001978 # PAW-14 Fe1257 144Fe N= 1 V[A^3]= 3.6299 rho[g/cc]= 25.5472 T[K]= 26000 P[GPa]= 3493.7270 2.0890 E[Ha/Fe]= 1.01479485 0.00107837 F_DFT[Ha/Fe]= -0.31850358 0.00001703 # PAW-14 Fe1262 144Fe N= 1 V[A^3]= 3.4505 rho[g/cc]= 26.8749 T[K]= 26000 P[GPa]= 4001.1740 2.5860 E[Ha/Fe]= 1.14808601 0.00120571 F_DFT[Ha/Fe]= -0.16473290 0.00002240 # PAW-14 Fe1267 144Fe N= 1 V[A^3]= 3.2995 rho[g/cc]= 28.1053 T[K]= 26000 P[GPa]= 4493.1060 2.3820 E[Ha/Fe]= 1.27151573 0.00101249 F_DFT[Ha/Fe]= -0.01743444 0.00001787 # PAW-14 Fe1272 144Fe N= 1 V[A^3]= 3.1641 rho[g/cc]= 29.3073 T[K]= 26000 P[GPa]= 5014.4590 1.9940 E[Ha/Fe]= 1.40065227 0.00073584 F_DFT[Ha/Fe]= 0.12940059 0.00002647 # PAW-14 Fe1277 144Fe N= 1 V[A^3]= 14.4938 rho[g/cc]= 6.3981 T[K]= 27500 P[GPa]= 102.7820 0.8650 E[Ha/Fe]= 0.08450022 0.00086251 F_DFT[Ha/Fe]= -2.00236847 0.00003227 # PAW-14 Fe1282 144Fe N= 1 V[A^3]= 5.8239 rho[g/cc]= 15.9227 T[K]= 27500 P[GPa]= 1000.4200 1.9550 E[Ha/Fe]= 0.31917914 0.00149408 F_DFT[Ha/Fe]= -1.35973833 0.00001591 # PAW-14 Fe1287 144Fe N= 1 V[A^3]= 4.4962 rho[g/cc]= 20.6247 T[K]= 27500 P[GPa]= 2001.0960 1.6160 E[Ha/Fe]= 0.62026382 0.00100317 F_DFT[Ha/Fe]= -0.92695312 0.00001338 # PAW-14 Fe1292 144Fe N= 1 V[A^3]= 3.8647 rho[g/cc]= 23.9951 T[K]= 27500 P[GPa]= 2996.5510 2.0110 E[Ha/Fe]= 0.90010773 0.00107174 F_DFT[Ha/Fe]= -0.57177558 0.00002098 # PAW-14 Fe1297 144Fe N= 1 V[A^3]= 3.6436 rho[g/cc]= 25.4510 T[K]= 27500 P[GPa]= 3500.5900 2.9330 E[Ha/Fe]= 1.03484980 0.00145977 F_DFT[Ha/Fe]= -0.40758280 0.00001951 # PAW-14 Fe1302 144Fe N= 1 V[A^3]= 3.4622 rho[g/cc]= 26.7844 T[K]= 27500 P[GPa]= 3999.2540 2.6830 E[Ha/Fe]= 1.16314781 0.00119496 F_DFT[Ha/Fe]= -0.25177356 0.00002629 # PAW-14 Fe1307 144Fe N= 1 V[A^3]= 3.3095 rho[g/cc]= 28.0205 T[K]= 27500 P[GPa]= 4504.3510 2.9760 E[Ha/Fe]= 1.29181480 0.00130799 F_DFT[Ha/Fe]= -0.10326406 0.00002068 # PAW-14 Fe1312 144Fe N= 1 V[A^3]= 3.1777 rho[g/cc]= 29.1820 T[K]= 27500 P[GPa]= 4994.3330 2.6980 E[Ha/Fe]= 1.41042427 0.00106874 F_DFT[Ha/Fe]= 0.03999365 0.00003147 # PAW-14 Fe1317 144Fe N= 1 V[A^3]= 15.0352 rho[g/cc]= 6.1677 T[K]= 30000 P[GPa]= 103.5390 0.7900 E[Ha/Fe]= 0.11647770 0.00084756 F_DFT[Ha/Fe]= -2.20694368 0.00002693 # PAW-14 Fe1322 144Fe N= 1 V[A^3]= 5.8984 rho[g/cc]= 15.7217 T[K]= 30000 P[GPa]= 1002.4880 1.0820 E[Ha/Fe]= 0.35106620 0.00084638 F_DFT[Ha/Fe]= -1.53137188 0.00001191 # PAW-14 Fe1327 144Fe N= 1 V[A^3]= 4.5341 rho[g/cc]= 20.4523 T[K]= 30000 P[GPa]= 2001.2660 1.7510 E[Ha/Fe]= 0.64908634 0.00101871 F_DFT[Ha/Fe]= -1.08689006 0.00001715 # PAW-14 Fe1332 144Fe N= 1 V[A^3]= 3.8878 rho[g/cc]= 23.8520 T[K]= 30000 P[GPa]= 3002.6660 2.7090 E[Ha/Fe]= 0.92998594 0.00142882 F_DFT[Ha/Fe]= -0.72315187 0.00001969 # PAW-14 Fe1337 144Fe N= 1 V[A^3]= 3.6651 rho[g/cc]= 25.3018 T[K]= 30000 P[GPa]= 3498.2040 2.2180 E[Ha/Fe]= 1.06033572 0.00109558 F_DFT[Ha/Fe]= -0.55765868 0.00001506 # PAW-14 Fe1342 144Fe N= 1 V[A^3]= 3.4817 rho[g/cc]= 26.6346 T[K]= 30000 P[GPa]= 3992.8100 2.0560 E[Ha/Fe]= 1.18696596 0.00085843 F_DFT[Ha/Fe]= -0.40028514 0.00001785 # PAW-14 Fe1347 144Fe N= 1 V[A^3]= 3.1954 rho[g/cc]= 29.0208 T[K]= 30000 P[GPa]= 4999.7660 2.7300 E[Ha/Fe]= 1.43912689 0.00111562 F_DFT[Ha/Fe]= -0.10671397 0.00001753 # PAW-14 Fe1352 144Fe N= 1 V[A^3]= 3.0755 rho[g/cc]= 30.1526 T[K]= 30000 P[GPa]= 5500.5670 4.1750 E[Ha/Fe]= 1.55625225 0.00158784 F_DFT[Ha/Fe]= 0.03767278 0.00002441 # PAW-14 Fe1495 72Fe N= 1 V[A^3]= 7.3281 rho[g/cc]= 12.6544 T[K]= 6000 P[GPa]= 299.8190 0.4690 E[Ha/Fe]= -0.15700300 0.00039989 F_DFT[Ha/Fe]= -0.40760628 0.00001990 # PAW-14 Fe1507 72Fe N= 1 V[A^3]= 7.4349 rho[g/cc]= 12.4727 T[K]= 7500 P[GPa]= 300.6500 0.4570 E[Ha/Fe]= -0.14090327 0.00038482 F_DFT[Ha/Fe]= -0.48021161 0.00002017 # PAW-14 Fe1534 144Fe N= 1 V[A^3]= 5.3921 rho[g/cc]= 17.1979 T[K]= 12500 P[GPa]= 999.4480 1.0210 E[Ha/Fe]= 0.14288948 0.00073316 F_DFT[Ha/Fe]= -0.44044867 0.00001774 # PAW-14 Fe1539 144Fe N= 1 V[A^3]= 5.1165 rho[g/cc]= 18.1244 T[K]= 12500 P[GPa]= 1172.5120 0.7990 E[Ha/Fe]= 0.19755914 0.00055587 F_DFT[Ha/Fe]= -0.37211371 0.00002112 # PAW-14 Fe1544 144Fe N= 1 V[A^3]= 4.8980 rho[g/cc]= 18.9329 T[K]= 12500 P[GPa]= 1336.3640 0.7540 E[Ha/Fe]= 0.24814360 0.00051671 F_DFT[Ha/Fe]= -0.30912624 0.00001645 # PAW-14 Fe1549 144Fe N= 1 V[A^3]= 4.8037 rho[g/cc]= 19.3044 T[K]= 12500 P[GPa]= 1421.9480 0.7990 E[Ha/Fe]= 0.27669477 0.00056023 F_DFT[Ha/Fe]= -0.27953167 0.00001313 # PAW-14 Fe1701 144Fe N= 1 V[A^3]= 7.2228 rho[g/cc]= 12.8388 T[K]= 6000 P[GPa]= 300.9640 0.4360 E[Ha/Fe]= -0.14996427 0.00047953 F_DFT[Ha/Fe]= -0.40202946 0.00001820 # PAW-8 Fe1706 144Fe N= 1 V[A^3]= 7.2285 rho[g/cc]= 12.8288 T[K]= 6000 P[GPa]= 300.9580 0.4200 E[Ha/Fe]= -0.15402131 0.00031245 F_DFT[Ha/Fe]= -0.40248728 0.00002152 # PAW-16 Fe1721 144Fe N= 1 V[A^3]= 7.3579 rho[g/cc]= 12.6032 T[K]= 7500 P[GPa]= 296.6390 0.2770 E[Ha/Fe]= -0.13454817 0.00028220 F_DFT[Ha/Fe]= -0.47711681 0.00001536 # PAW-8 Fe1726 144Fe N= 1 V[A^3]= 7.3565 rho[g/cc]= 12.6056 T[K]= 7500 P[GPa]= 300.1770 0.6280 E[Ha/Fe]= -0.13740160 0.00049032 F_DFT[Ha/Fe]= -0.47656776 0.00001828 # PAW-16 Fe1762 144Fe N= 1 V[A^3]= 7.2994 rho[g/cc]= 12.7042 T[K]= 7000 P[GPa]= 300.7470 0.3820 E[Ha/Fe]= -0.13847183 0.00031978 F_DFT[Ha/Fe]= -0.45052934 0.00002238 # PAW-8 Fe1779 144Fe N= 1 V[A^3]= 3.7681 rho[g/cc]= 24.6102 T[K]= 18000 P[GPa]= 2780.8540 1.4090 E[Ha/Fe]= 0.74916681 0.00087344 F_DFT[Ha/Fe]= -0.09185207 0.00007477 # PAW-16 Fe1789 144Fe N= 1 V[A^3]= 3.7894 rho[g/cc]= 24.4715 T[K]= 20000 P[GPa]= 2778.4260 2.2510 E[Ha/Fe]= 0.77027928 0.00147026 F_DFT[Ha/Fe]= -0.20008385 0.00008027 # PAW-16 Fe1833 144Fe N= 1 V[A^3]= 3.0548 rho[g/cc]= 30.3566 T[K]= 26000 P[GPa]= 4965.3940 1.9080 E[Ha/Fe]= 1.41709354 0.00108817 F_DFT[Ha/Fe]= 0.13687378 0.00013653 # PAW-16 Fe1838 144Fe N= 1 V[A^3]= 3.0539 rho[g/cc]= 30.3650 T[K]= 25000 P[GPa]= 4948.4370 2.0240 E[Ha/Fe]= 1.40316566 0.00116214 F_DFT[Ha/Fe]= 0.18634249 0.00011257 # PAW-16 Fe1872 144Fe N= 1 V[A^3]= 3.0385 rho[g/cc]= 30.5193 T[K]= 24000 P[GPa]= 4988.6890 1.1750 E[Ha/Fe]= 1.40323395 0.00072053 F_DFT[Ha/Fe]= 0.25260624 0.00002210 # PAW-16 Fe1882 144Fe N= 1 V[A^3]= 3.0315 rho[g/cc]= 30.5897 T[K]= 22000 P[GPa]= 4957.8750 2.9070 E[Ha/Fe]= 1.37004188 0.00168137 F_DFT[Ha/Fe]= 0.35496216 0.00001667 # PAW-16 Fe1913 144Fe N= 1 V[A^3]= 3.0315 rho[g/cc]= 30.5897 T[K]= 22000 P[GPa]= 5127.0950 3.4680 E[Ha/Fe]= 1.34041362 0.00133051 F_DFT[Ha/Fe]= 0.33628661 0.00007810 # PAW-16 Fe1923 144Fe N= 1 V[A^3]= 3.0385 rho[g/cc]= 30.5193 T[K]= 24000 P[GPa]= 5136.0320 1.7150 E[Ha/Fe]= 1.35993043 0.00062473 F_DFT[Ha/Fe]= 0.23507708 0.00017890 # PAW-16 Fe1969 144Fe N= 1 V[A^3]= 3.0744 rho[g/cc]= 30.1632 T[K]= 26000 P[GPa]= 5044.6020 4.5200 E[Ha/Fe]= 1.35891949 0.00183729 F_DFT[Ha/Fe]= 0.09861322 0.00004582 # PAW-16 Fe1979 144Fe N= 1 V[A^3]= 7.2322 rho[g/cc]= 12.8222 T[K]= 6000 P[GPa]= 298.6240 0.5590 E[Ha/Fe]= -0.19858725 0.00046751 F_DFT[Ha/Fe]= -0.44546912 0.00003008 # PAW-16 Fe2000 144Fe N= 1 V[A^3]= 7.2978 rho[g/cc]= 12.7069 T[K]= 6000 P[GPa]= 301.0990 0.3040 E[Ha/Fe]= -0.15968117 0.00024929 F_DFT[Ha/Fe]= -0.40673097 0.00001770 # PAW-14 Fe2023 144Fe N= 1 V[A^3]= 7.2978 rho[g/cc]= 12.7069 T[K]= 6000 P[GPa]= 288.7090 0.4700 E[Ha/Fe]= -0.15232204 0.00045275 F_DFT[Ha/Fe]= -0.40480089 0.00003323 # PAW-8 Fe2045 144Fe N= 1 V[A^3]= 7.3579 rho[g/cc]= 12.6032 T[K]= 7500 P[GPa]= 297.7200 0.2890 E[Ha/Fe]= -0.13145497 0.00028365 F_DFT[Ha/Fe]= -0.47493516 0.00001862 # PAW-8 Fe2071 144Fe N= 1 V[A^3]= 7.3646 rho[g/cc]= 12.5917 T[K]= 6000 P[GPa]= 279.5640 0.3850 E[Ha/Fe]= -0.15685761 0.00040333 F_DFT[Ha/Fe]= -0.41134303 0.00001708 # PAW-8 Fe2081 144Fe N= 1 V[A^3]= 7.3704 rho[g/cc]= 12.5817 T[K]= 7000 P[GPa]= 291.6620 0.5480 E[Ha/Fe]= -0.18879212 0.00048830 F_DFT[Ha/Fe]= -0.49756670 0.00002928 # PAW-16 Fe2131 144Fe N= 1 V[A^3]= 7.2440 rho[g/cc]= 12.8014 T[K]= 6000 P[GPa]= 299.7200 0.3540 E[Ha/Fe]= -0.15414264 0.00030562 F_DFT[Ha/Fe]= -0.40293620 0.00001479 # PAW-16 Fe2141 144Fe N= 1 V[A^3]= 7.3231 rho[g/cc]= 12.6630 T[K]= 7000 P[GPa]= 299.9620 0.2140 E[Ha/Fe]= -0.14272089 0.00017800 F_DFT[Ha/Fe]= -0.45118193 0.00001626 # PAW-16 Fe2192 72Fe N= 1 V[A^3]= 7.3111 rho[g/cc]= 12.6839 T[K]= 6000 P[GPa]= 301.3090 0.4120 E[Ha/Fe]= -0.15710184 0.00030987 F_DFT[Ha/Fe]= -0.40630997 0.00002101 # PAW-14 Fe2197 144Fe N= 1 V[A^3]= 7.3111 rho[g/cc]= 12.6839 T[K]= 6000 P[GPa]= 293.1560 0.3470 E[Ha/Fe]= -0.16327470 0.00025719 F_DFT[Ha/Fe]= -0.40671380 0.00001916 # PAW-14 Fe2278 144Fe N= 1 V[A^3]= 7.0665 rho[g/cc]= 13.1228 T[K]= 6400 P[GPa]= 332.4490 0.4440 E[Ha/Fe]= -0.13435863 0.00043563 F_DFT[Ha/Fe]= -0.40753682 0.00002394 # PAW-8 Fe2290 144Fe N= 1 V[A^3]= 7.0665 rho[g/cc]= 13.1228 T[K]= 5800 P[GPa]= 323.8130 0.4800 E[Ha/Fe]= -0.14500165 0.00045659 F_DFT[Ha/Fe]= -0.38300921 0.00002735 # PAW-8 Fe2314 144Fe N= 1 V[A^3]= 7.0783 rho[g/cc]= 13.1011 T[K]= 6400 P[GPa]= 329.9800 0.4830 E[Ha/Fe]= -0.13984677 0.00039814 F_DFT[Ha/Fe]= -0.40785271 0.00002037 # PAW-16 Fe2327 144Fe N= 1 V[A^3]= 7.0783 rho[g/cc]= 13.1011 T[K]= 6400 P[GPa]= 327.5630 0.6170 E[Ha/Fe]= -0.14211343 0.00037852 F_DFT[Ha/Fe]= -0.40801792 0.00002263 # PAW-16 Fe2351 144Fe N= 1 V[A^3]= 7.1165 rho[g/cc]= 13.0307 T[K]= 6800 P[GPa]= 329.7150 0.3970 E[Ha/Fe]= -0.13478741 0.00033083 F_DFT[Ha/Fe]= -0.42770143 0.00002306 # PAW-16 Fe2516 240Fe N= 1 V[A^3]= 7.2526 rho[g/cc]= 12.7861 T[K]= 6000 P[GPa]= 298.3120 0.1690 E[Ha/Fe]= -0.15471623 0.00014274 F_DFT[Ha/Fe]= -0.40384922 0.00001060 # PAW-16 Fe2526 144Fe N= 1 V[A^3]= 3.4300 rho[g/cc]= 27.0355 T[K]= 22500 P[GPa]= 3972.0310 3.9020 E[Ha/Fe]= 1.10160091 0.00187088 F_DFT[Ha/Fe]= 0.02658335 0.00001801 # PAW-14 Fe2536 144Fe N= 1 V[A^3]= 3.4300 rho[g/cc]= 27.0355 T[K]= 21000 P[GPa]= 3945.9130 1.3740 E[Ha/Fe]= 1.08085845 0.00063280 F_DFT[Ha/Fe]= 0.09713137 0.00002119 # PAW-14 Fe2560 144Fe N= 1 V[A^3]= 3.1716 rho[g/cc]= 29.2381 T[K]= 24000 P[GPa]= 4931.4310 2.8960 E[Ha/Fe]= 1.35992420 0.00119428 F_DFT[Ha/Fe]= 0.21687020 0.00003299 # PAW-14