<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN">
<HTML xmlns:o = "urn:schemas-microsoft-com:office:office"><HEAD>
<STYLE type=text/css>@import url( C:\Users\Zhangling\AppData\Local\Microsoft\Windows\Temporary Internet Files\scrollbar.css );
</STYLE>
<STYLE type=text/css>@import url( C:\Users\Zhangling\AppData\Local\Microsoft\Windows\Temporary Internet Files\scrollbar.css );
@import url( C:\Users\Zhangling\AppData\Local\Microsoft\Windows\Temporary Internet Files\scrollbar.css );
</STYLE>
<META content="text/html; charset=UTF-8" http-equiv=Content-Type>
<META name=GENERATOR content="MSHTML 11.00.9600.17126">
<STYLE>@font-face {
font-family: 宋体;
}
@font-face {
font-family: Verdana;
}
@font-face {
font-family: @宋体;
}
@page Section1 {size: 595.3pt 841.9pt; margin: 72.0pt 90.0pt 72.0pt 90.0pt; layout-grid: 15.6pt; }
P.MsoNormal {
FONT-SIZE: 10.5pt; FONT-FAMILY: "Times New Roman"; TEXT-ALIGN: justify; MARGIN: 0cm 0cm 0pt; TEXT-JUSTIFY: inter-ideograph
}
LI.MsoNormal {
FONT-SIZE: 10.5pt; FONT-FAMILY: "Times New Roman"; TEXT-ALIGN: justify; MARGIN: 0cm 0cm 0pt; TEXT-JUSTIFY: inter-ideograph
}
DIV.MsoNormal {
FONT-SIZE: 10.5pt; FONT-FAMILY: "Times New Roman"; TEXT-ALIGN: justify; MARGIN: 0cm 0cm 0pt; TEXT-JUSTIFY: inter-ideograph
}
A:link {
TEXT-DECORATION: underline; COLOR: blue
}
SPAN.MsoHyperlink {
TEXT-DECORATION: underline; COLOR: blue
}
A:visited {
TEXT-DECORATION: underline; COLOR: purple
}
SPAN.MsoHyperlinkFollowed {
TEXT-DECORATION: underline; COLOR: purple
}
SPAN.EmailStyle17 {
TEXT-DECORATION: none; FONT-FAMILY: Verdana; FONT-WEIGHT: normal; COLOR: windowtext; FONT-STYLE: normal; mso-style-type: personal-compose
}
DIV.Section1 {
page: Section1
}
UNKNOWN {
FONT-SIZE: 10pt
}
BLOCKQUOTE {
MARGIN-BOTTOM: 0px; MARGIN-LEFT: 2em; MARGIN-TOP: 0px
}
OL {
MARGIN-BOTTOM: 0px; MARGIN-TOP: 0px
}
UL {
MARGIN-BOTTOM: 0px; MARGIN-TOP: 0px
}
</STYLE>
</HEAD>
<BODY style="FONT-SIZE: 10pt; FONT-FAMILY: verdana; MARGIN: 10px">
<DIV><FONT color=#000080 size=2 face=Verdana>Dear all,</FONT></DIV>
<DIV><FONT color=#000080></FONT> </DIV>
<DIV><FONT color=#000080>I am using RMCprofile to fit high energy X-ray
diffraction data. I use BVS constraint. When the program is running,
there comes lots of bvs files. About 3 files per second.</FONT></DIV>
<DIV><FONT color=#000080></FONT> </DIV>
<DIV><FONT color=#000080> For example " file name_bvs_0002", " file
name_bvs_0003", " file name_bvs_0004".... </FONT></DIV>
<DIV><FONT color=#000080></FONT> </DIV>
<DIV><FONT color=#000080>I have changed the last two rows of .bvs file (shows
below) but it doesn't work. How to resolve this problem? </FONT></DIV>
<DIV><FONT color=#000080></FONT> </DIV>
<DIV>
<DIV>400000 // "intermediate save"</DIV>
<DIV>200000 // "neighbour list update"</DIV></DIV>
<DIV><FONT color=#000080 size=2 face=Verdana></FONT> </DIV>
<DIV><FONT color=#000080 size=2 face=Verdana></FONT> </DIV>
<DIV>
<P class=MsoNormal style="MARGIN-BOTTOM: 12pt"><FONT color=#000080>Thanks in
advance</FONT></P></DIV>
<DIV><FONT color=#c0c0c0 size=2 face=Verdana>2014-07-17 </FONT></DIV><FONT
color=#000080 size=2 face=Verdana>
<HR style="WIDTH: 100px" align=left color=#b5c4df SIZE=1>
</FONT>
<DIV><FONT color=#c0c0c0 size=2 face=Verdana><SPAN>
<DIV>
<DIV class=Section1 style="page: Section1">
<DIV>
<P class=MsoNormal
style='FONT-SIZE: 12pt; FONT-FAMILY: SimSun; MARGIN: 0cm 0cm 0pt; mso-style-unhide: no; mso-style-qformat: yes; mso-style-parent: ""; mso-pagination: widow-orphan; mso-bidi-font-family: SimSun'><SPAN
lang=EN-US
style='FONT-SIZE: 10pt; FONT-FAMILY: "Sylfaen","serif"; COLOR: black'>Ling Zhang
</SPAN><SPAN lang=EN-US
style='FONT-SIZE: 10pt; FONT-FAMILY: "Sylfaen","serif"; COLOR: black'><BR></P></SPAN></SPAN></FONT></DIV>
<DIV>
<P class=MsoNormal
style='FONT-SIZE: 12pt; FONT-FAMILY: SimSun; MARGIN: 0cm 0cm 0pt; mso-style-unhide: no; mso-style-qformat: yes; mso-style-parent: ""; mso-pagination: widow-orphan; mso-bidi-font-family: SimSun'>
<HR color=#b5c4df SIZE=1>
<P></P></DIV></DIV></DIV></DIV>
<DIV><FONT size=2 face=Verdana><STRONG>发件人：</STRONG> Mostafa Saad </FONT></DIV>
<DIV><FONT size=2 face=Verdana><STRONG>发送时间：</STRONG> 2014-07-07 16:58:58
</FONT></DIV>
<DIV><FONT size=2 face=Verdana><STRONG>收件人：</STRONG>
rmcprofile-users@rmcprofile.org </FONT></DIV>
<DIV><FONT size=2 face=Verdana><STRONG>抄送：</STRONG> </FONT></DIV>
<DIV><FONT size=2 face=Verdana><STRONG>主题：</STRONG> [RMCProfile-users] Using
RMCProfile For X-ray Data of AmorphousMaterials </FONT></DIV>
<DIV><FONT size=2 face=Verdana></FONT></DIV>
<DIV><FONT size=2 face=Verdana>
<DIV dir=ltr>
<P class=MsoNormal style="TEXT-ALIGN: justify"><SPAN
style='FONT-SIZE: 14pt; FONT-FAMILY: "Cambria","serif"; LINE-HEIGHT: 115%'>Dear
all,<BR></SPAN></P>
<P class=MsoNormal style="TEXT-ALIGN: justify"><SPAN
style='FONT-SIZE: 14pt; FONT-FAMILY: "Cambria","serif"; LINE-HEIGHT: 115%'>I am
working on amorphous materials and I have do high energy X-ray diffraction
(Qmax=25 Ang) to my samples, now I try to use RMCProfile to model the structure
of my samples.</SPAN></P>
<P class=MsoNormal style="TEXT-ALIGN: justify"><SPAN
style='FONT-SIZE: 14pt; FONT-FAMILY: "Cambria","serif"; LINE-HEIGHT: 115%'><BR></SPAN></P>
<P class=MsoNormal style="TEXT-ALIGN: justify"><U><SPAN
style='FONT-SIZE: 14pt; FONT-FAMILY: "Cambria","serif"; LINE-HEIGHT: 115%'>First</SPAN></U><SPAN
style='FONT-SIZE: 14pt; FONT-FAMILY: "Cambria","serif"; LINE-HEIGHT: 115%'> I
follow the manual and tutorial but I face some problems like:</SPAN></P>
<P style="TEXT-ALIGN: justify"><SPAN
style='FONT-SIZE: 14pt; FONT-FAMILY: "Cambria","serif"; COLOR: black; LINE-HEIGHT: 115%'><SPAN>1-<SPAN
style='FONT: 7pt "Times New Roman"'>
</SPAN></SPAN></SPAN><SPAN dir=ltr></SPAN><SPAN
style='FONT-SIZE: 14pt; FONT-FAMILY: "Cambria","serif"; LINE-HEIGHT: 115%'>-The
manual doesn’t mention how can create an <B><U>initial configuration</U></B> of
amorphous materials.</SPAN></P>
<P style="TEXT-ALIGN: justify"><SPAN
style='FONT-SIZE: 14pt; FONT-FAMILY: "Cambria","serif"; COLOR: black; LINE-HEIGHT: 115%'><SPAN>2-<SPAN
style='FONT: 7pt "Times New Roman"'> -</SPAN></SPAN></SPAN><SPAN
style='FONT-SIZE: 14pt; FONT-FAMILY: "Cambria","serif"; LINE-HEIGHT: 115%'>The
manual doesn’t mention how I can fit
<B><U>XRAY_REAL_SPACE_DATA</U></B>.</SPAN></P>
<P style="TEXT-ALIGN: justify"><SPAN
style='FONT-SIZE: 14pt; FONT-FAMILY: "Cambria","serif"; COLOR: black; LINE-HEIGHT: 115%'><SPAN>3-<SPAN
style='FONT: 7pt "Times New Roman"'>
</SPAN></SPAN></SPAN><SPAN dir=ltr></SPAN><SPAN
style='FONT-SIZE: 14pt; FONT-FAMILY: "Cambria","serif"; LINE-HEIGHT: 115%'><SPAN>-
</SPAN><SPAN></SPAN>Is the program calculated the x-ray <B><U>partial structure
coefficients</U></B> like for neutron.</SPAN></P>
<P style="TEXT-ALIGN: justify"><SPAN
style='FONT-SIZE: 14pt; FONT-FAMILY: "Cambria","serif"; COLOR: black; LINE-HEIGHT: 115%'><SPAN>4-<SPAN
style='FONT: 7pt "Times New Roman"'>
</SPAN></SPAN></SPAN><SPAN dir=ltr></SPAN><SPAN
style='FONT-SIZE: 14pt; FONT-FAMILY: "Cambria","serif"; LINE-HEIGHT: 115%'>-I
use <B><U>PDFgetx3</U> </B>for calculating F(q) and G(r),are these data need to
rescaled and convolved.</SPAN></P>
<P style="TEXT-ALIGN: justify"><SPAN
style='FONT-SIZE: 14pt; FONT-FAMILY: "Cambria","serif"; COLOR: black; LINE-HEIGHT: 115%'><SPAN>5-<SPAN
style='FONT: 7pt "Times New Roman"'>
</SPAN></SPAN></SPAN><SPAN dir=ltr></SPAN><SPAN
style='FONT-SIZE: 14pt; FONT-FAMILY: "Cambria","serif"; LINE-HEIGHT: 115%'>-When
I use <B><U>rmc326</U></B> for converting the old *.<B><U>dat</U></B> file to
<B><U>version 6</U></B> it give me error that “<SPAN style="COLOR: red">'rmc326'
is not recognized as a operable program or batch file.”</SPAN></SPAN></P>
<P style="TEXT-ALIGN: justify"><SPAN
style='FONT-SIZE: 14pt; FONT-FAMILY: "Cambria","serif"; COLOR: black; LINE-HEIGHT: 115%'><SPAN>6-<SPAN
style='FONT: 7pt "Times New Roman"'>
</SPAN></SPAN></SPAN><SPAN dir=ltr></SPAN><SPAN
style='FONT-SIZE: 14pt; FONT-FAMILY: "Cambria","serif"; COLOR: black; LINE-HEIGHT: 115%'>-how
can I get atomeye file from rmc configuration file(cfg) in general because in
the tutorial you use <B><U>get_atomeye_sf6 and it if for this example
only.</U></B></SPAN><SPAN
style='FONT-SIZE: 14pt; FONT-FAMILY: "Cambria","serif"; COLOR: red; LINE-HEIGHT: 115%'></SPAN></P>
<P style="TEXT-ALIGN: justify"><SPAN
style='FONT-SIZE: 14pt; FONT-FAMILY: "Cambria","serif"; COLOR: red; LINE-HEIGHT: 115%'></SPAN> </P>
<P style="TEXT-ALIGN: justify"><SPAN
style='FONT-SIZE: 14pt; FONT-FAMILY: "Cambria","serif"; COLOR: black; LINE-HEIGHT: 115%'>Thank
you in advance</SPAN></P>
<P style="TEXT-ALIGN: justify"><SPAN
style='FONT-SIZE: 14pt; FONT-FAMILY: "Cambria","serif"; COLOR: black; LINE-HEIGHT: 115%'>mostafa
saad<BR></SPAN></P></DIV></FONT></DIV></BODY></HTML>