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