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<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT face="Times New Roman" size=3>Dear all:</FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-INDENT: 21.75pt"><SPAN lang=EN-US><FONT face="Times New Roman" size=3>I have trouble in plotting bulk Ni<SUB>3</SUB>Al electron density, I can’t get the figure in the reference PRB 59(891)1999 or PRB 52(14421)1995. Maybe I misunderstand the concept bonding-charge density, in the two references the bonding charge density is defined as the difference between the total charge density in the solid and the superpositions of neutral atomic charge densities placed at atomic sites. What I do is: </FONT><SPAN style="mso-text-raise: -5.0pt"><?xml:namespace prefix = v ns = "urn:schemas-microsoft-com:vml" /><v:shapetype id=_x0000_t75 stroked="f" filled="f" path="m@4@5l@4@11@9@11@9@5xe" o:preferrelative="t" o:spt="75" coordsize="21600,21600"><v:stroke joinstyle="miter"></v:stroke><v:formulas><v:f eqn="if lineDrawn pixelLineWidth 0"></v:f><v:f eqn="sum @0 1 0"></v:f><v:f eqn="sum 0 0 @1"></v:f><v:f eqn="prod @2 1 2"></v:f><v:f eqn="prod!
@3 21600
pixelWidth"></v:f><v:f eqn="prod @3 21600 pixelHeight"></v:f><v:f eqn="sum @0 0 1"></v:f><v:f eqn="prod @6 1 2"></v:f><v:f eqn="prod @7 21600 pixelWidth"></v:f><v:f eqn="sum @8 21600 0"></v:f><v:f eqn="prod @7 21600 pixelHeight"></v:f><v:f eqn="sum @10 21600 0"></v:f></v:formulas><v:path o:connecttype="rect" gradientshapeok="t" o:extrusionok="f"></v:path><?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:lock aspectratio="t" v:ext="edit"></o:lock></v:shapetype><v:shape id=_x0000_i1025 style="WIDTH: 9pt; HEIGHT: 17.25pt" type="#_x0000_t75" o:ole=""><v:imagedata o:title="" src="file:///C:/DOCUME~1/ADMINI~1/LOCALS~1/Temp/msoclip1/01/clip_image001.wmz"><FONT face="Times New Roman" size=3></FONT></v:imagedata></v:shape></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT face="Times New Roman" size=3>a. Edit file.in2 and set Emin to –1.0 to eliminate semicore states</FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT face="Times New Roman" size=3>TOT<SPAN style="mso-spacerun: yes"> </SPAN>(TOT,FOR,QTL,EFG,FERMI)</FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT face="Times New Roman"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>-1.0<SPAN style="mso-spacerun: yes"> </SPAN>57.0 0.50 0.05<SPAN style="mso-spacerun: yes"> </SPAN>EMIN, NE, ESEPERMIN, ESEPER0</FONT></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT face="Times New Roman" size=3>TETRA<SPAN style="mso-spacerun: yes"> </SPAN>0.000<SPAN style="mso-spacerun: yes"> </SPAN>(GAUSS,ROOT,TEMP,TETRA,ALL<SPAN style="mso-spacerun: yes"> </SPAN>eval)</FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT face="Times New Roman"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>0 0<SPAN style="mso-spacerun: yes"> </SPAN>4 0<SPAN style="mso-spacerun: yes"> </SPAN>4 4<SPAN style="mso-spacerun: yes"> </SPAN>6 0<SPAN style="mso-spacerun: yes"> </SPAN>6 4</FONT></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT face="Times New Roman"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>0 0<SPAN style="mso-spacerun: yes"> </SPAN>2 0<SPAN style="mso-spacerun: yes"> </SPAN>4 0<SPAN style="mso-spacerun: yes"> </SPAN>4 4<SPAN style="mso-spacerun: yes"> </SPAN>6 0<SPAN style="mso-spacerun: yes"> </SPAN>6 4</FONT></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT face="Times New Roman"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>14.<SPAN style="mso-spacerun: yes"> </SPAN>GMAX</FONT></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT face="Times New Roman" size=3>FILE<SPAN style="mso-spacerun: yes"> </SPAN>FILE/NOFILE<SPAN style="mso-spacerun: yes"> </SPAN>write recprlist</FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT face="Times New Roman" size=3>b. X lapw2</FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT face="Times New Roman" size=3>c. Edit file.inst put P to the respective orbitals and run lstart</FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT face="Times New Roman" size=3>Al </FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT face="Times New Roman" size=3>Ne 2 5</FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT face="Times New Roman" size=3>3,-1,1.0<SPAN style="mso-spacerun: yes"> </SPAN>P</FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT face="Times New Roman" size=3>3,-1,1.0<SPAN style="mso-spacerun: yes"> </SPAN>P</FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT face="Times New Roman" size=3>3, 1,1.0<SPAN style="mso-spacerun: yes"> </SPAN>P</FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT face="Times New Roman" size=3>3, 1,0.0<SPAN style="mso-spacerun: yes"> </SPAN>P</FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT face="Times New Roman" size=3>Ni </FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT face="Times New Roman" size=3>Ar 3 5</FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT face="Times New Roman" size=3>3, 2,2.0<SPAN style="mso-spacerun: yes"> </SPAN>P</FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT face="Times New Roman" size=3>3, 2,2.0<SPAN style="mso-spacerun: yes"> </SPAN>P</FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT face="Times New Roman" size=3>3,-3,3.0<SPAN style="mso-spacerun: yes"> </SPAN>P</FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT face="Times New Roman" size=3>3,-3,1.0<SPAN style="mso-spacerun: yes"> </SPAN>P</FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT face="Times New Roman" size=3>4,-1,1.0<SPAN style="mso-spacerun: yes"> </SPAN>P</FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT face="Times New Roman" size=3>4,-1,1.0<SPAN style="mso-spacerun: yes"> </SPAN>P</FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT face="Times New Roman" size=3>****<SPAN style="mso-spacerun: yes"> </SPAN>End of Input</FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT face="Times New Roman" size=3>****<SPAN style="mso-spacerun: yes"> </SPAN>End of Input</FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT face="Times New Roman" size=3>d. Edit file.in5 and calcute electron density.</FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT face="Times New Roman"><FONT size=3>0 0 1 1<SPAN style="mso-spacerun: yes"> </SPAN># x, y, z, divisor<SPAN style="mso-spacerun: yes"> </SPAN>of origin<SPAN style="mso-spacerun: yes"> </SPAN></FONT></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT face="Times New Roman" size=3>1 0 1 1<SPAN style="mso-spacerun: yes"> </SPAN># x, y, z, divisor<SPAN style="mso-spacerun: yes"> </SPAN>of x-end</FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT face="Times New Roman" size=3>0 1 1 1<SPAN style="mso-spacerun: yes"> </SPAN># x, y, z, divisor<SPAN style="mso-spacerun: yes"> </SPAN>of y-end</FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT face="Times New Roman" size=3>1 1 1<SPAN style="mso-spacerun: yes"> </SPAN># number of shells</FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT face="Times New Roman" size=3>100 100<SPAN style="mso-spacerun: yes"> </SPAN># number of points in x and y dir, (ratio close to lenght ratio</FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT face="Times New Roman" size=3>DIFF<SPAN style="mso-spacerun: yes"> </SPAN>#<SPAN style="mso-spacerun: yes"> </SPAN>RHO|DIFF|OVER; ADD|SUB or blank </FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT face="Times New Roman" size=3>ATU VAL NODEBUG<SPAN style="mso-spacerun: yes"> </SPAN>#<SPAN style="mso-spacerun: yes"> </SPAN>ANG|ATU; VAL|TOT; DEBUG|NODEBUG</FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT face="Times New Roman" size=3>ORTHO<SPAN style="mso-spacerun: yes"> </SPAN># optional: ORHO|NONORTHO plotting directions</FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT face="Times New Roman" size=3></FONT></SPAN> </P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT face="Times New Roman" size=3>1) Please tell me if I misunderstand the concept bonding-charge density. Is it not (*.clmval<B>-*</B>.sigma )?</FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT face="Times New Roman" size=3>2) At the bottom of their figures there is always Contours start from </FONT><SPAN style="mso-text-raise: -2.0pt"><v:shape id=_x0000_i1026 style="WIDTH: 11.25pt; HEIGHT: 12pt" type="#_x0000_t75" o:ole=""><v:imagedata o:title="" src="file:///C:/DOCUME~1/ADMINI~1/LOCALS~1/Temp/msoclip1/01/clip_image003.wmz"><FONT face="Times New Roman" size=3></FONT></v:imagedata></v:shape></SPAN><FONT face="Times New Roman" size=3>8.0</FONT><SPAN style="mso-text-raise: -2.0pt"><v:shape id=_x0000_i1027 style="WIDTH: 9pt; HEIGHT: 9.75pt" type="#_x0000_t75" o:ole=""><FONT face="Times New Roman"><FONT size=3> <v:imagedata o:title="" src="file:///C:/DOCUME~1/ADMINI~1/LOCALS~1/Temp/msoclip1/01/clip_image005.wmz"></v:imagedata></FONT></FONT></v:shape></SPAN><FONT face="Times New Roman" size=3>10<SUP>-4</SUP>e/(a.u.)<SUP>3</SUP>, and increase successively by a factor of root 2. Can you tell me what thi!
s meaning
is? </FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><FONT size=3><SPAN lang=EN-US><FONT face="Times New Roman">3) in the reference PRB 59(891)1999 part </FONT></SPAN><SPAN style="FONT-FAMILY: 宋体">Ⅱ</SPAN></FONT><SPAN lang=EN-US><FONT face="Times New Roman"><FONT size=3>(model and computation), it is said that Energy cutoffs of 13 and 100 Ry are employed for the plane wave basis and star functions to describe the wave functions, charge density, and potential in the interstitial region, respectively. Energy cutoff of 13 Ry I think is K<SUB>max</SUB><SUP>2</SUP>, but what is Energy cutoff of 100 Ry?</FONT></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"></FONT></SPAN></P></DIV></DIV><p><br><hr size=1><b>Do You Yahoo!?</b><br>
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