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<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Dear Wien2k users, <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>I was working on K2UCl5 compound with space group 62. It has 32 atoms
per primitive cell and is orthorhombic. I used the initso option for U. The
enthalpy of formation is given by <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Enthalpy =ENE(K2UCl5)-(2/8)ENE(K)-(1/8)ENE(U)-(5/8)ENE(Cl)<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Or, <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Enthalpy =ENE(K2UCl5, with so)-(2/8)ENE(K)-(1/8)ENE(U,with so))-(5/16)ENE(Cl<sub>2</sub>)<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Since , the total energy of Cl2 cannot be directly implemented, I used the
following <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Exp_Enthalpy of KCl=ENE(KCl)-(1/2)ENE(K)-(1/4)ENE(Cl2)<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Since the Exp_enthalpy of KCl is known, ENE(Cl2) was extracted. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Rk_max was chosen as 8.00 for all ENE calculations with 1248 k-points
for K2UCl5. A smooth variation of energy vs c/a was obtained. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>The enthalpy of formation was found to be -472.3 kJ/mol which essentially
should be around -1200 kJ/mol seeing the trend in isostructural compounds. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Can anybody suggest as to what the problem is? <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Is their any problem with the approach? <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Suddhasattwa <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
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