<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div style="MARGIN: 0in 0in 10pt; RIGHT: auto" class=MsoNormal><FONT style="RIGHT: auto" face=Calibri>Dear PW Forum,</FONT></div>
<div style="MARGIN: 0in 0in 10pt" class=MsoNormal><FONT face=Calibri>I try to calculate the total energy of a compound by two packages?</FONT></div>
<div style="MARGIN: 0in 0in 10pt" class=MsoNormal><FONT face=Calibri>a) PWscf Code (Pseudopotential)<SPAN style="mso-spacerun: yes"> </SPAN><SPAN style="mso-spacerun: yes"> </SPAN>b) Wien2k Code (Full-Potential)</FONT></div>
<div style="MARGIN: 0in 0in 10pt" class=MsoNormal><FONT face=Calibri>The values that obtained for the total energy are: </FONT></div>
<div style="MARGIN: 0in 0in 10pt" class=MsoNormal><FONT face=Calibri>PWscf: <SPAN style="mso-spacerun: yes"> </SPAN>- 5706.6313 eV/cell </FONT></div>
<div style="MARGIN: 0in 0in 10pt" class=MsoNormal><FONT face=Calibri>Wien2k: <SPAN style="mso-spacerun: yes"> </SPAN>- 45633.14 eV/Cell</FONT></div>
<div style="MARGIN: 0in 0in 10pt" class=MsoNormal><FONT face=Calibri>Why are different amounts of this quantity (Total Energy)? </FONT></div>
<div style="MARGIN: 0in 0in 10pt; RIGHT: auto" class=MsoNormal><?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p style="RIGHT: auto"><FONT style="RIGHT: auto" face=Calibri> </FONT></o:p><FONT style="RIGHT: auto" face=Calibri>Thanks,</FONT></div>
<div style="MARGIN: 0in 0in 10pt; RIGHT: auto" class=MsoNormal><FONT style="RIGHT: auto" face=Calibri>--<VAR id=yui-ie-cursor></VAR></FONT></div>
<div style="MARGIN: 0in 0in 10pt; RIGHT: auto" class=MsoNormal><FONT style="RIGHT: auto" face=Calibri>Romeda</FONT></div>
<div style="MARGIN: 0in 0in 10pt; RIGHT: auto" class=MsoNormal><o:p style="RIGHT: auto"><FONT style="RIGHT: auto" face=Calibri>Bhavnagar University Bhavnagar 364002 Gujarat India.</FONT></o:p></div>
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