<div class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><SPAN lang=FR><FONT face="Times New Roman" size=3>Dear Wien-users</FONT></SPAN></div> <div class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><SPAN lang=FR><FONT face="Times New Roman" size=3>I have used the Wien2k to determine the total enrgy of LiBH4 (Pnma 62), the result are:</FONT></SPAN></div> <div class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left; mso-layout-grid-align: none"><SPAN lang=FR style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-no-proof: no">SUBSTANCE: libh4<SPAN style="mso-spacerun:
yes"> </SPAN><?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p></SPAN></div> <div class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left; mso-layout-grid-align: none"><SPAN lang=FR style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-no-proof: no"><o:p> </o:p></SPAN></div> <div class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left; mso-layout-grid-align: none"><SPAN lang=FR style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-no-proof: no"><SPAN style="mso-spacerun:
yes"> </SPAN>LATTICE<SPAN style="mso-spacerun: yes"> </SPAN>= P<SPAN style="mso-spacerun: yes"> </SPAN><o:p></o:p></SPAN></div> <div class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left; mso-layout-grid-align: none"><SPAN lang=FR style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-no-proof: no">:POT<SPAN style="mso-spacerun: yes"> </SPAN>: POTENTIAL OPTION<SPAN style="mso-spacerun: yes"> </SPAN>13<o:p></o:p></SPAN></div> <div class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left; mso-layout-grid-align: none"><SPAN lang=FR style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-no-proof: no">:LAT<SPAN style="mso-spacerun: yes"> </SPAN>: LATTICE CONSTANTS= 13.56635<SPAN
style="mso-spacerun: yes"> </SPAN>8.38472 12.85581<SPAN style="mso-spacerun: yes"> </SPAN>1.571<SPAN style="mso-spacerun: yes"> </SPAN>1.571<SPAN style="mso-spacerun: yes"> </SPAN>1.571<o:p></o:p></SPAN></div> <div class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left; mso-layout-grid-align: none"><SPAN lang=FR style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-no-proof: no">:VOL<SPAN style="mso-spacerun: yes"> </SPAN>: UNIT CELL VOLUME =<SPAN style="mso-spacerun: yes"> </SPAN>1462.34875<o:p></o:p></SPAN></div> <div class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left; mso-layout-grid-align: none"><SPAN lang=FR style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-no-proof: no"><SPAN style="mso-spacerun: yes"> </SPAN>MODE OF CALCULATION
IS<SPAN style="mso-spacerun: yes"> </SPAN>= RELA<o:p></o:p></SPAN></div> <div class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left; mso-layout-grid-align: none"><SPAN lang=FR style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-no-proof: no"><SPAN style="mso-spacerun: yes"> </SPAN>NON-SPINPOLARIZED CALCULATION<o:p></o:p></SPAN></div> <div class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left; mso-layout-grid-align: none"><SPAN lang=FR style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-no-proof: no">:ENE<SPAN style="mso-spacerun: yes"> </SPAN>: ********** TOTAL ENERGY IN Ry =<SPAN style="mso-spacerun: yes"> </SPAN>-277.816883<o:p></o:p></SPAN></div> <div class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi:
embed; TEXT-ALIGN: left; mso-layout-grid-align: none"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-no-proof: no; mso-ansi-language: EN-US">The calculation was ok. In litterateur, I have found 333.816 ev per formula unit so I tried to convert my energy in ev per formula unit<o:p></o:p></SPAN></div> <div class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left; mso-layout-grid-align: none"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-no-proof: no; mso-ansi-language: EN-US">277.816883 Ry*13.6056= 3779,8653833448 ev in unit cell<o:p></o:p></SPAN></div> <div class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left; mso-layout-grid-align: none"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-no-proof: no; mso-ansi-language: EN-US">And I have 24 atom in unit cell<SPAN style="mso-spacerun: yes"> </SPAN>(4 LiBH4) so (if I am
right?!)<o:p></o:p></SPAN></div> <div class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left; mso-layout-grid-align: none"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-no-proof: no; mso-ansi-language: EN-US">Energy = 944,9663458362 ev.</SPAN><FONT size=3><FONT face="Times New Roman"> <SPAN lang=FR>Is the calculated result right ?(I believe that i have missing something )</SPAN></FONT></FONT></div> <div class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left; mso-layout-grid-align: none"><SPAN lang=FR><FONT face="Times New Roman" size=3>Thank you very much</FONT></SPAN></div><p> 
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