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<div>Hi, <br>
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<div>I can't figure out how ev.x calculate enthalpy. I checked the ev.f90 and found out that
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<div><span>Enth(i)=Efit(i)+Pfit(i)*V0(i) is the enthalpy (Ry)</span></div>
<div>But when I try to calculate by hand I don't reach the same value as reported in ev.x
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<div>output file (see below) . For example, for V = <span>120.51</span> <br>
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<div><span>Enth(i)=Efit(i)+Pfit(i)*V0(i)</span></div>
<div><span>Enth(i)= <span>-181.23265 </span>+ 2.93*120.51 = 171.86161</span><span>
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</span><span></span><span></span><span></span>What am I doing wrong?</div>
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<div># equation of state: murnaghan. chisq = 0.4329D-07<br>
# V0 = 996.51 a.u.^3, k0 = 92 kbar, dk0 = 4.10 d2k0 = 0.000 emin = -181.24780<br>
# V0 = 147.67 Ang^3, k0 = 9.2 GPa<br>
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##########################################################################<br>
# Vol. E_calc E_fit E_diff Pressure Enthalpy<br>
# Ang^3 Ry Ry Ry GPa Ry<br>
##########################################################################<br>
<div> 124.13 -181.23698 -181.23704 0.00005 2.34 -181.10397<br>
120.51 -181.23265 -181.23269 0.00003 2.93 -181.07085</div>
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Best</div>
<div>Inna Nangoi</div>
<div>Stockholm University /Universidade Federal de Juiz de Fora<br>
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