#==================================================================================# # All solids iron TDI, including PAW-14, PAW-8, and PAW-16. No Frenkel correction #==================================================================================# Fe132 144Fe N= 1 V[A^3]= 3.1220 rho[g/cc]= 29.7035 T[K]= 25000 P[GPa]= 5002.0470 1.2800 E[Ha/Fe]= 1.36241449 0.00053736 F_DFT[Ha/Fe]= 0.22674882 0.00016832 # PAW-14 Fe158 144Fe N= 1 V[A^3]= 3.3969 rho[g/cc]= 27.2991 T[K]= 24000 P[GPa]= 4004.2820 1.9630 E[Ha/Fe]= 1.10375957 0.00101313 F_DFT[Ha/Fe]= -0.01069262 0.00027722 # PAW-14 Fe181 144Fe N= 1 V[A^3]= 3.4270 rho[g/cc]= 27.0598 T[K]= 27500 P[GPa]= 3998.6110 1.8630 E[Ha/Fe]= 1.14044400 0.00089354 F_DFT[Ha/Fe]= -0.20447284 0.00023952 # PAW-14 Fe192 144Fe N= 1 V[A^3]= 3.7288 rho[g/cc]= 24.8695 T[K]= 18000 P[GPa]= 3000.9080 0.4810 E[Ha/Fe]= 0.77143696 0.00029430 F_DFT[Ha/Fe]= -0.00576626 0.00014488 # PAW-14 Fe197 144Fe N= 1 V[A^3]= 3.7490 rho[g/cc]= 24.7352 T[K]= 20000 P[GPa]= 2998.8650 1.0860 E[Ha/Fe]= 0.79315727 0.00065187 F_DFT[Ha/Fe]= -0.10782697 0.00014370 # PAW-14 Fe211 144Fe N= 1 V[A^3]= 3.4129 rho[g/cc]= 27.1716 T[K]= 26000 P[GPa]= 4000.6750 1.1330 E[Ha/Fe]= 1.12366198 0.00053203 F_DFT[Ha/Fe]= -0.11916665 0.00019601 # PAW-14 Fe216 144Fe N= 1 V[A^3]= 3.7747 rho[g/cc]= 24.5670 T[K]= 22500 P[GPa]= 2999.6220 1.6640 E[Ha/Fe]= 0.82230909 0.00092247 F_DFT[Ha/Fe]= -0.24003435 0.00015664 # PAW-14 Fe222 144Fe N= 1 V[A^3]= 4.2707 rho[g/cc]= 21.7137 T[K]= 15000 P[GPa]= 1999.7790 0.8590 E[Ha/Fe]= 0.45548402 0.00059509 F_DFT[Ha/Fe]= -0.18243960 0.00009119 # PAW-14 Fe228 144Fe N= 1 V[A^3]= 5.2509 rho[g/cc]= 17.6603 T[K]= 10000 P[GPa]= 1002.2180 0.2520 E[Ha/Fe]= 0.09743111 0.00019527 F_DFT[Ha/Fe]= -0.29959525 0.00006325 # PAW-14 Fe238 144Fe N= 1 V[A^3]= 3.4062 rho[g/cc]= 27.2247 T[K]= 25000 P[GPa]= 3998.2490 1.0710 E[Ha/Fe]= 1.11256370 0.00054860 F_DFT[Ha/Fe]= -0.06493623 0.00018534 # PAW-14 Fe258 144Fe N= 1 V[A^3]= 5.3234 rho[g/cc]= 17.4198 T[K]= 12500 P[GPa]= 1000.2380 0.6510 E[Ha/Fe]= 0.12551121 0.00051435 F_DFT[Ha/Fe]= -0.42066479 0.00011793 # PAW-14 Fe292 108Fe N= 1 V[A^3]= 3.1392 rho[g/cc]= 29.5400 T[K]= 27500 P[GPa]= 5002.3540 1.9610 E[Ha/Fe]= 1.38950296 0.00074986 F_DFT[Ha/Fe]= 0.09236150 0.00025881 # PAW-14 Fe297 180Fe N= 1 V[A^3]= 3.1388 rho[g/cc]= 29.5439 T[K]= 27500 P[GPa]= 5000.5090 2.4170 E[Ha/Fe]= 1.38682803 0.00096903 F_DFT[Ha/Fe]= 0.09124313 0.00018293 # PAW-14 Fe302 144Fe N= 1 V[A^3]= 3.1570 rho[g/cc]= 29.3740 T[K]= 30000 P[GPa]= 5007.0660 3.3620 E[Ha/Fe]= 1.41703321 0.00137374 F_DFT[Ha/Fe]= -0.04816252 0.00029513 # PAW-14 Fe307 180Fe N= 1 V[A^3]= 3.1564 rho[g/cc]= 29.3791 T[K]= 30000 P[GPa]= 4999.5140 3.1610 E[Ha/Fe]= 1.41365554 0.00125622 F_DFT[Ha/Fe]= -0.04903847 0.00023336 # PAW-14 Fe312 144Fe N= 1 V[A^3]= 4.3467 rho[g/cc]= 21.3343 T[K]= 20000 P[GPa]= 1998.1110 1.3740 E[Ha/Fe]= 0.51421616 0.00090800 F_DFT[Ha/Fe]= -0.44407262 0.00022690 # PAW-14 Fe317 144Fe N= 1 V[A^3]= 4.2043 rho[g/cc]= 22.0565 T[K]= 10000 P[GPa]= 2000.8180 0.3240 E[Ha/Fe]= 0.40091463 0.00020407 F_DFT[Ha/Fe]= 0.04437866 0.00004676 # PAW-14 Fe326 144Fe N= 1 V[A^3]= 3.1288 rho[g/cc]= 29.6384 T[K]= 26000 P[GPa]= 5005.1770 3.3600 E[Ha/Fe]= 1.37435667 0.00139792 F_DFT[Ha/Fe]= 0.17264269 0.00021850 # PAW-14 Fe326b 144Fe N= 1 V[A^3]= 3.1288 rho[g/cc]= 29.6384 T[K]= 26000 P[GPa]= 5001.7210 2.2630 E[Ha/Fe]= 1.37284909 0.00094515 F_DFT[Ha/Fe]= 0.17264269 0.00021850 # PAW-14 Fe336 144Fe N= 1 V[A^3]= 4.3121 rho[g/cc]= 21.5050 T[K]= 18000 P[GPa]= 2002.3420 0.9590 E[Ha/Fe]= 0.49108057 0.00069255 F_DFT[Ha/Fe]= -0.33514170 0.00027937 # PAW-14 Fe352 144Fe N= 1 V[A^3]= 3.1391 rho[g/cc]= 29.5411 T[K]= 27500 P[GPa]= 5000.5930 1.2290 E[Ha/Fe]= 1.38805776 0.00051781 F_DFT[Ha/Fe]= 0.09045971 0.00021674 # PAW-14 Fe352b 144Fe N= 1 V[A^3]= 3.1391 rho[g/cc]= 29.5411 T[K]= 27500 P[GPa]= 4599.8520 1.9010 E[Ha/Fe]= 1.31409420 0.00114013 F_DFT[Ha/Fe]= -0.01177143 0.00045358 # PAW-16 Fe382 144Fe N= 1 V[A^3]= 6.4844 rho[g/cc]= 14.3009 T[K]= 10000 P[GPa]= 499.5060 0.5180 E[Ha/Fe]= -0.06089824 0.00041825 F_DFT[Ha/Fe]= -0.50226257 0.00008988 # PAW-14 Fe392 144Fe N= 1 V[A^3]= 6.3598 rho[g/cc]= 14.5810 T[K]= 7500 P[GPa]= 496.0940 0.3710 E[Ha/Fe]= -0.09161250 0.00030201 F_DFT[Ha/Fe]= -0.38322890 0.00005614 # PAW-14 Fe402 144Fe N= 1 V[A^3]= 5.2509 rho[g/cc]= 17.6603 T[K]= 5000 P[GPa]= 926.2860 0.3630 E[Ha/Fe]= 0.02205019 0.00025909 F_DFT[Ha/Fe]= -0.12522222 0.00005397 # PAW-14 Fe407 144Fe N= 1 V[A^3]= 5.2509 rho[g/cc]= 17.6603 T[K]= 10000 P[GPa]= 1001.3900 0.8850 E[Ha/Fe]= 0.09673063 0.00063141 F_DFT[Ha/Fe]= -0.29922919 0.00005513 # PAW-14 Fe412 144Fe N= 1 V[A^3]= 4.3467 rho[g/cc]= 21.3343 T[K]= 5000 P[GPa]= 1729.6300 0.3300 E[Ha/Fe]= 0.27295287 0.00020617 F_DFT[Ha/Fe]= 0.14058670 0.00001633 # PAW-14 Fe417 144Fe N= 1 V[A^3]= 4.3467 rho[g/cc]= 21.3343 T[K]= 10000 P[GPa]= 1809.5270 0.2650 E[Ha/Fe]= 0.34402896 0.00020900 F_DFT[Ha/Fe]= -0.01757263 0.00005306 # PAW-14 Fe422 144Fe N= 1 V[A^3]= 4.3467 rho[g/cc]= 21.3343 T[K]= 15000 P[GPa]= 1899.7030 0.9140 E[Ha/Fe]= 0.42609068 0.00068361 F_DFT[Ha/Fe]= -0.21664794 0.00011602 # PAW-14 Fe427 144Fe N= 1 V[A^3]= 3.7490 rho[g/cc]= 24.7352 T[K]= 5000 P[GPa]= 2712.9960 0.1400 E[Ha/Fe]= 0.56126400 0.00008166 F_DFT[Ha/Fe]= 0.43901659 0.00003294 # PAW-14 Fe432 144Fe N= 1 V[A^3]= 3.7490 rho[g/cc]= 24.7352 T[K]= 10000 P[GPa]= 2797.8540 0.1780 E[Ha/Fe]= 0.62949501 0.00010542 F_DFT[Ha/Fe]= 0.29264426 0.00004862 # PAW-14 Fe437 144Fe N= 1 V[A^3]= 3.7490 rho[g/cc]= 24.7352 T[K]= 15000 P[GPa]= 2894.5630 0.7400 E[Ha/Fe]= 0.70877573 0.00046598 F_DFT[Ha/Fe]= 0.10525315 0.00013912 # PAW-14 Fe442 144Fe N= 1 V[A^3]= 3.7490 rho[g/cc]= 24.7352 T[K]= 20000 P[GPa]= 2998.6800 0.6260 E[Ha/Fe]= 0.79301115 0.00040425 F_DFT[Ha/Fe]= -0.10723980 0.00017022 # PAW-14 Fe447 144Fe N= 1 V[A^3]= 3.7490 rho[g/cc]= 24.7352 T[K]= 25000 P[GPa]= 3110.5910 1.2710 E[Ha/Fe]= 0.88091386 0.00075225 F_DFT[Ha/Fe]= -0.34233930 0.00019887 # PAW-14 Fe452 144Fe N= 1 V[A^3]= 3.4129 rho[g/cc]= 27.1716 T[K]= 5000 P[GPa]= 3554.7130 0.3230 E[Ha/Fe]= 0.79548147 0.00017300 F_DFT[Ha/Fe]= 0.67919462 0.00002016 # PAW-14 Fe457 144Fe N= 1 V[A^3]= 3.4129 rho[g/cc]= 27.1716 T[K]= 10000 P[GPa]= 3644.4760 0.4350 E[Ha/Fe]= 0.86253555 0.00024222 F_DFT[Ha/Fe]= 0.53851253 0.00004462 # PAW-14 Fe462 144Fe N= 1 V[A^3]= 3.4129 rho[g/cc]= 27.1716 T[K]= 15000 P[GPa]= 3746.9450 1.0410 E[Ha/Fe]= 0.93977031 0.00060024 F_DFT[Ha/Fe]= 0.35905608 0.00013588 # PAW-14 Fe467 144Fe N= 1 V[A^3]= 3.4129 rho[g/cc]= 27.1716 T[K]= 20000 P[GPa]= 3857.0670 2.7440 E[Ha/Fe]= 1.02171218 0.00148469 F_DFT[Ha/Fe]= 0.15494616 0.00015556 # PAW-14 Fe472 144Fe N= 1 V[A^3]= 3.4129 rho[g/cc]= 27.1716 T[K]= 25000 P[GPa]= 3976.5440 1.5960 E[Ha/Fe]= 1.10669747 0.00085197 F_DFT[Ha/Fe]= -0.07196681 0.00020872 # PAW-14 Fe477 144Fe N= 1 V[A^3]= 3.1391 rho[g/cc]= 29.5411 T[K]= 5000 P[GPa]= 4480.7580 0.2510 E[Ha/Fe]= 1.04119815 0.00012140 F_DFT[Ha/Fe]= 0.92990730 0.00001813 # PAW-14 Fe482 144Fe N= 1 V[A^3]= 3.1391 rho[g/cc]= 29.5411 T[K]= 10000 P[GPa]= 4575.7660 0.2230 E[Ha/Fe]= 1.10618381 0.00012237 F_DFT[Ha/Fe]= 0.79550764 0.00005372 # PAW-14 Fe487 144Fe N= 1 V[A^3]= 3.1391 rho[g/cc]= 29.5411 T[K]= 15000 P[GPa]= 4684.4490 0.1900 E[Ha/Fe]= 1.18159857 0.00006687 F_DFT[Ha/Fe]= 0.62363888 0.00008125 # PAW-14 Fe492 144Fe N= 1 V[A^3]= 3.1391 rho[g/cc]= 29.5411 T[K]= 20000 P[GPa]= 4803.3550 1.2350 E[Ha/Fe]= 1.26186769 0.00055901 F_DFT[Ha/Fe]= 0.42612893 0.00009158 # PAW-14 Fe497 144Fe N= 1 V[A^3]= 3.1391 rho[g/cc]= 29.5411 T[K]= 25000 P[GPa]= 4933.2620 1.3770 E[Ha/Fe]= 1.34608126 0.00058927 F_DFT[Ha/Fe]= 0.20655488 0.00022616 # PAW-14 Fe506 144Fe N= 1 V[A^3]= 7.3106 rho[g/cc]= 12.6847 T[K]= 7500 P[GPa]= 297.6820 0.3610 E[Ha/Fe]= -0.15282630 0.00031065 F_DFT[Ha/Fe]= -0.46805598 0.00007787 # PAW-14 Fe516 144Fe N= 1 V[A^3]= 7.0530 rho[g/cc]= 13.1481 T[K]= 5000 P[GPa]= 306.2070 0.3960 E[Ha/Fe]= -0.17999521 0.00031351 F_DFT[Ha/Fe]= -0.35356506 0.00002606 # PAW-14 Fe654 144Fe N= 1 V[A^3]= 7.1486 rho[g/cc]= 12.9722 T[K]= 6000 P[GPa]= 302.7040 0.0950 E[Ha/Fe]= -0.16968387 0.00008015 F_DFT[Ha/Fe]= -0.39701455 0.00004103 # PAW-14 Fe654b 144Fe N= 1 V[A^3]= 7.1486 rho[g/cc]= 12.9722 T[K]= 6000 P[GPa]= 302.1560 0.5300 E[Ha/Fe]= -0.16996346 0.00042359 F_DFT[Ha/Fe]= -0.39799846 0.00005319 # PAW-14 Fe1500 72Fe N= 1 V[A^3]= 7.2136 rho[g/cc]= 12.8553 T[K]= 6000 P[GPa]= 299.9850 0.3770 E[Ha/Fe]= -0.16556906 0.00031260 F_DFT[Ha/Fe]= -0.39782377 0.00007332 # PAW-14 Fe1554 128Fe N= 1 V[A^3]= 7.1914 rho[g/cc]= 12.8949 T[K]= 6000 P[GPa]= 302.2360 0.2380 E[Ha/Fe]= -0.16406270 0.00021160 F_DFT[Ha/Fe]= -0.39817751 0.00007724 # PAW-14, bcc Fe1559 144Fe N= 1 V[A^3]= 5.2509 rho[g/cc]= 17.6603 T[K]= 15000 P[GPa]= 1088.9610 1.0210 E[Ha/Fe]= 0.18409984 0.00078342 F_DFT[Ha/Fe]= -0.51665947 0.00022193 # PAW-14 Fe1564 144Fe N= 1 V[A^3]= 4.7562 rho[g/cc]= 19.4973 T[K]= 15000 P[GPa]= 1458.8090 1.1870 E[Ha/Fe]= 0.29512118 0.00088340 F_DFT[Ha/Fe]= -0.37346472 0.00017142 # PAW-14 Fe1569 144Fe N= 1 V[A^3]= 8.1170 rho[g/cc]= 11.4246 T[K]= 5000 P[GPa]= 167.9520 0.4510 E[Ha/Fe]= -0.21964194 0.00037517 F_DFT[Ha/Fe]= -0.41022439 0.00006894 # PAW-14 Fe1574 144Fe N= 1 V[A^3]= 5.2509 rho[g/cc]= 17.6603 T[K]= 7500 P[GPa]= 962.3650 0.1980 E[Ha/Fe]= 0.05757173 0.00015628 F_DFT[Ha/Fe]= -0.20606046 0.00003455 # PAW-14 Fe1579 144Fe N= 1 V[A^3]= 4.3467 rho[g/cc]= 21.3343 T[K]= 7500 P[GPa]= 1767.9870 0.1460 E[Ha/Fe]= 0.30659877 0.00010308 F_DFT[Ha/Fe]= 0.06758909 0.00002409 # PAW-14 Fe1584 144Fe N= 1 V[A^3]= 3.7490 rho[g/cc]= 24.7352 T[K]= 7500 P[GPa]= 2754.0380 0.0750 E[Ha/Fe]= 0.59384081 0.00006234 F_DFT[Ha/Fe]= 0.37153358 0.00004128 # PAW-14 Fe1589 144Fe N= 1 V[A^3]= 3.4129 rho[g/cc]= 27.1716 T[K]= 7500 P[GPa]= 3597.6510 0.2330 E[Ha/Fe]= 0.82712261 0.00013281 F_DFT[Ha/Fe]= 0.61439034 0.00004447 # PAW-14 Fe1594 144Fe N= 1 V[A^3]= 3.1391 rho[g/cc]= 29.5411 T[K]= 7500 P[GPa]= 4526.7070 0.1680 E[Ha/Fe]= 1.07211731 0.00008620 F_DFT[Ha/Fe]= 0.86819281 0.00003206 # PAW-14 Fe1599 144Fe N= 1 V[A^3]= 8.1170 rho[g/cc]= 11.4246 T[K]= 3000 P[GPa]= 143.3960 0.2810 E[Ha/Fe]= -0.24982281 0.00022501 F_DFT[Ha/Fe]= -0.34160172 0.00007540 # PAW-14 Fe1604 144Fe N= 1 V[A^3]= 7.0530 rho[g/cc]= 13.1481 T[K]= 3000 P[GPa]= 282.4770 0.3400 E[Ha/Fe]= -0.20735695 0.00026905 F_DFT[Ha/Fe]= -0.29108615 0.00004376 # PAW-14 Fe1609 144Fe N= 1 V[A^3]= 5.2509 rho[g/cc]= 17.6603 T[K]= 3000 P[GPa]= 900.6000 0.0490 E[Ha/Fe]= -0.00237970 0.00003057 F_DFT[Ha/Fe]= -0.07211377 0.00002110 # PAW-14 Fe1614 144Fe N= 1 V[A^3]= 4.3467 rho[g/cc]= 21.3343 T[K]= 3000 P[GPa]= 1701.9980 0.0560 E[Ha/Fe]= 0.24945992 0.00002903 F_DFT[Ha/Fe]= 0.18763142 0.00002746 # PAW-14 Fe1619 144Fe N= 1 V[A^3]= 3.7490 rho[g/cc]= 24.7352 T[K]= 3000 P[GPa]= 2683.5580 0.0360 E[Ha/Fe]= 0.53828166 0.00001686 F_DFT[Ha/Fe]= 0.48232480 0.00002056 # PAW-14 Fe1624 144Fe N= 1 V[A^3]= 3.4129 rho[g/cc]= 27.1716 T[K]= 3000 P[GPa]= 3525.3430 0.1520 E[Ha/Fe]= 0.77321886 0.00008714 F_DFT[Ha/Fe]= 0.71988427 0.00003886 # PAW-14 Fe1629 144Fe N= 1 V[A^3]= 3.1391 rho[g/cc]= 29.5411 T[K]= 3000 P[GPa]= 4447.4470 0.0550 E[Ha/Fe]= 1.01927423 0.00003464 F_DFT[Ha/Fe]= 0.96891875 0.00001872 # PAW-14 Fe1691 144Fe N= 1 V[A^3]= 7.1108 rho[g/cc]= 13.0410 T[K]= 6000 P[GPa]= 301.0390 0.2430 E[Ha/Fe]= -0.16248956 0.00026066 F_DFT[Ha/Fe]= -0.39379509 0.00004845 # PAW-8 Fe1696 144Fe N= 1 V[A^3]= 7.1023 rho[g/cc]= 13.0568 T[K]= 6000 P[GPa]= 301.1550 0.1670 E[Ha/Fe]= -0.16576437 0.00016003 F_DFT[Ha/Fe]= -0.39437747 0.00005134 # PAW-16 Fe1711 144Fe N= 1 V[A^3]= 7.1175 rho[g/cc]= 13.0288 T[K]= 7500 P[GPa]= 321.1710 0.6700 E[Ha/Fe]= -0.13624500 0.00071198 F_DFT[Ha/Fe]= -0.45531385 0.00012403 # PAW-8 Fe1716 144Fe N= 1 V[A^3]= 7.2431 rho[g/cc]= 12.8029 T[K]= 7500 P[GPa]= 301.4050 0.9700 E[Ha/Fe]= -0.14575419 0.00084822 F_DFT[Ha/Fe]= -0.46486354 0.00019217 # PAW-16 Fe1757 144Fe N= 1 V[A^3]= 7.2053 rho[g/cc]= 12.8701 T[K]= 7000 P[GPa]= 298.9310 0.5100 E[Ha/Fe]= -0.15073766 0.00049705 F_DFT[Ha/Fe]= -0.43999349 0.00008585 # PAW-8 Fe1774 144Fe N= 1 V[A^3]= 3.7288 rho[g/cc]= 24.8695 T[K]= 18000 P[GPa]= 2787.6920 1.6330 E[Ha/Fe]= 0.72616662 0.00105179 F_DFT[Ha/Fe]= -0.06149729 0.00018966 # PAW-16 Fe1784 144Fe N= 1 V[A^3]= 3.7490 rho[g/cc]= 24.7352 T[K]= 20000 P[GPa]= 2796.1790 2.1000 E[Ha/Fe]= 0.75344528 0.00134326 F_DFT[Ha/Fe]= -0.16497802 0.00027758 # PAW-16 Fe1828 144Fe N= 1 V[A^3]= 3.0182 rho[g/cc]= 30.7250 T[K]= 25000 P[GPa]= 4991.6250 1.5260 E[Ha/Fe]= 1.38162456 0.00092571 F_DFT[Ha/Fe]= 0.23701548 0.00030088 # PAW-16 Fe1867 144Fe N= 1 V[A^3]= 3.0105 rho[g/cc]= 30.8031 T[K]= 24000 P[GPa]= 4995.7640 1.6320 E[Ha/Fe]= 1.37096405 0.00102727 F_DFT[Ha/Fe]= 0.29077679 0.00019947 # PAW-16 Fe1877 144Fe N= 1 V[A^3]= 2.9982 rho[g/cc]= 30.9294 T[K]= 22000 P[GPa]= 4997.4480 1.1160 E[Ha/Fe]= 1.34952943 0.00068124 F_DFT[Ha/Fe]= 0.39382166 0.00016130 # PAW-16 Fe1908 144Fe N= 1 V[A^3]= 2.9982 rho[g/cc]= 30.9294 T[K]= 22000 P[GPa]= 5102.5590 2.0770 E[Ha/Fe]= 1.30720018 0.00086007 F_DFT[Ha/Fe]= 0.36679353 0.00012131 # PAW-16 Fe1918 144Fe N= 1 V[A^3]= 3.0105 rho[g/cc]= 30.8031 T[K]= 24000 P[GPa]= 5105.8930 1.4560 E[Ha/Fe]= 1.32809782 0.00062514 F_DFT[Ha/Fe]= 0.26580492 0.00015849 # PAW-16 Fe1964 144Fe N= 1 V[A^3]= 3.0437 rho[g/cc]= 30.4674 T[K]= 26000 P[GPa]= 5024.6870 2.2280 E[Ha/Fe]= 1.32981573 0.00098073 F_DFT[Ha/Fe]= 0.13591155 0.00034626 # PAW-16 Fe1974 144Fe N= 1 V[A^3]= 7.2431 rho[g/cc]= 12.8029 T[K]= 6000 P[GPa]= 278.3290 0.7290 E[Ha/Fe]= -0.21682174 0.00057238 F_DFT[Ha/Fe]= -0.44668290 0.00005743 # PAW-16 Fe1995 144Fe N= 1 V[A^3]= 7.1656 rho[g/cc]= 12.9413 T[K]= 6000 P[GPa]= 301.3840 0.8010 E[Ha/Fe]= -0.17060139 0.00067861 F_DFT[Ha/Fe]= -0.39911113 0.00009833 # PAW-14 Fe2018 144Fe N= 1 V[A^3]= 7.1656 rho[g/cc]= 12.9413 T[K]= 6000 P[GPa]= 292.7290 0.6260 E[Ha/Fe]= -0.16250620 0.00060229 F_DFT[Ha/Fe]= -0.39531888 0.00010678 # PAW-8 Fe2040 144Fe N= 1 V[A^3]= 7.1175 rho[g/cc]= 13.0288 T[K]= 7500 P[GPa]= 323.9620 1.1510 E[Ha/Fe]= -0.13147742 0.00118934 F_DFT[Ha/Fe]= -0.45243563 0.00006543 # PAW-8 Fe2066 144Fe N= 1 V[A^3]= 7.1175 rho[g/cc]= 13.0288 T[K]= 6000 P[GPa]= 299.8120 0.2050 E[Ha/Fe]= -0.16296362 0.00021914 F_DFT[Ha/Fe]= -0.39419602 0.00003693 # PAW-8 Fe2076 144Fe N= 1 V[A^3]= 7.2431 rho[g/cc]= 12.8029 T[K]= 7000 P[GPa]= 292.6330 0.4320 E[Ha/Fe]= -0.19941357 0.00036696 F_DFT[Ha/Fe]= -0.48657459 0.00008262 # PAW-16 Fe2107 144Fe N= 1 V[A^3]= 7.1048 rho[g/cc]= 13.0520 T[K]= 6000 P[GPa]= 300.7960 0.0940 E[Ha/Fe]= -0.16625995 0.00010906 F_DFT[Ha/Fe]= -0.39410815 0.00003795 # PAW-16 Fe2136 144Fe N= 1 V[A^3]= 7.1975 rho[g/cc]= 12.8840 T[K]= 7000 P[GPa]= 300.0730 0.3860 E[Ha/Fe]= -0.15360782 0.00035618 F_DFT[Ha/Fe]= -0.44028802 0.00006881 # PAW-16 Fe2182 72Fe N= 1 V[A^3]= 7.1547 rho[g/cc]= 12.9612 T[K]= 6000 P[GPa]= 303.3010 0.2700 E[Ha/Fe]= -0.16803025 0.00021536 F_DFT[Ha/Fe]= -0.39702179 0.00006292 # PAW-14 Fe2187 144Fe N= 1 V[A^3]= 7.1547 rho[g/cc]= 12.9612 T[K]= 6000 P[GPa]= 301.8710 0.1660 E[Ha/Fe]= -0.16980924 0.00014472 F_DFT[Ha/Fe]= -0.39721826 0.00002788 # PAW-14 Fe2213 72Fe N= 1 V[A^3]= 7.2583 rho[g/cc]= 12.7762 T[K]= 7000 P[GPa]= 300.4490 1.2080 E[Ha/Fe]= -0.15689469 0.00096960 F_DFT[Ha/Fe]= -0.44891337 0.00034021 # PAW-14 Fe2218 144Fe N= 1 V[A^3]= 7.2583 rho[g/cc]= 12.7762 T[K]= 7000 P[GPa]= 299.1820 0.3440 E[Ha/Fe]= -0.15824775 0.00029151 F_DFT[Ha/Fe]= -0.44389744 0.00008045 # PAW-14 Fe2273 144Fe N= 1 V[A^3]= 6.9688 rho[g/cc]= 13.3068 T[K]= 6400 P[GPa]= 330.6620 0.4840 E[Ha/Fe]= -0.14854349 0.00047329 F_DFT[Ha/Fe]= -0.39953347 0.00004784 # PAW-8 Fe2285 144Fe N= 1 V[A^3]= 6.9688 rho[g/cc]= 13.3069 T[K]= 5800 P[GPa]= 322.3020 0.1710 E[Ha/Fe]= -0.15898574 0.00017826 F_DFT[Ha/Fe]= -0.37623477 0.00003874 # PAW-8 Fe2309 144Fe N= 1 V[A^3]= 6.9579 rho[g/cc]= 13.3277 T[K]= 6400 P[GPa]= 329.9970 0.2930 E[Ha/Fe]= -0.15214403 0.00027193 F_DFT[Ha/Fe]= -0.39924485 0.00004408 # PAW-16 Fe2322 144Fe N= 1 V[A^3]= 6.9579 rho[g/cc]= 13.3277 T[K]= 6400 P[GPa]= 331.7660 0.8560 E[Ha/Fe]= -0.15063528 0.00067257 F_DFT[Ha/Fe]= -0.39892130 0.00006174 # PAW-16 Fe2346 144Fe N= 1 V[A^3]= 6.9901 rho[g/cc]= 13.2663 T[K]= 6800 P[GPa]= 329.7810 0.1310 E[Ha/Fe]= -0.14729481 0.00012174 F_DFT[Ha/Fe]= -0.41714551 0.00003415 # PAW-16 Fe2510 240Fe N= 1 V[A^3]= 7.1486 rho[g/cc]= 12.9722 T[K]= 6000 P[GPa]= 294.1930 0.0830 E[Ha/Fe]= -0.16743435 0.00007922 F_DFT[Ha/Fe]= -0.39660917 0.00002765 # PAW-16 Fe2521 144Fe N= 1 V[A^3]= 3.3975 rho[g/cc]= 27.2948 T[K]= 22500 P[GPa]= 3963.9380 0.6200 E[Ha/Fe]= 1.07635597 0.00030220 F_DFT[Ha/Fe]= 0.05804421 0.00011865 # PAW-14 Fe2531 144Fe N= 1 V[A^3]= 3.3975 rho[g/cc]= 27.2948 T[K]= 21000 P[GPa]= 3929.0480 0.4200 E[Ha/Fe]= 1.05128671 0.00019931 F_DFT[Ha/Fe]= 0.12540926 0.00009196 # PAW-14 Fe2555 144Fe N= 1 V[A^3]= 3.1288 rho[g/cc]= 29.6384 T[K]= 24000 P[GPa]= 4949.8090 0.4130 E[Ha/Fe]= 1.33964555 0.00018650 F_DFT[Ha/Fe]= 0.26378325 0.00015575 # PAW-14