<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">because wien2k is an all-electron code, whereas pw.x is a pseudopotential one.<div>I think it would take (far) less to read the first few lines of documentation of the codes than actually running them.</div><div>SB</div><div><br><div><div>On Nov 9, 2011, at 7:24 AM, r s wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div><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>
<div style="RIGHT: auto"></div></div></div>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>http://www.democritos.it/mailman/listinfo/pw_forum<br></blockquote></div><br><div>
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