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<div class="moz-cite-prefix"><font color="#000099">I ran "x nn" on
the supercell1 file that you sent in WIEN2k 14.2 and it fails:</font><br>
<br>
username@computername:~/Desktop/KTiOPO4$ ls<br>
supercell1<br>
username@computername:~/Desktop/KTiOPO4$ mv supercell1
KTiOPO4.struct<br>
username@computername:~/Desktop/KTiOPO4$ x nn<br>
specify nn-bondlength factor: (usually=2) [and optionally dlimit,
dstmax (about<br>
1.d-5, 20)]<br>
2<br>
...<br>
<font color="#ff0000">WARNING: Mult not equal. PLEASE CHECK
outputnn-file<br>
WARNING: Mult not equal. PLEASE CHECK outputnn-file<br>
WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>
WARNING: ityp not equal. PLEASE CHECK outputnn-file</font><br>
... <br>
NN created a new KTiOPO4.struct_nn file<br>
NN created a new CASE.STRUCT_NN FILE<br>
9.6u 0.0s 0:11.00 87.7% 0+0k 0+2616io 0pf+0w<br>
<br>
<font color="#000099">I accepted the struct file suggested by "x
nn" (KTiOPO4.struct_nn) and it passes:</font><br>
<br>
username@computername:~/Desktop/KTiOPO4$ cp KTiOPO4.struct_nn
KTiOPO4.struct<br>
username@computername:~/Desktop/KTiOPO4$ x nn<br>
specify nn-bondlength factor: (usually=2) [and optionally dlimit,
dstmax (about<br>
1.d-5, 20)]<br>
2<br>
...<br>
NN ENDS<br>
9.5u 0.0s 0:10.43 92.1% 0+0k 0+2480io 0pf+0w<br>
<br>
<font color="#000099">However, I did not check the resulting
structure (KTiOPO4.struct) is correct with the help of XCrySDen
and StructGen, which is something you would need to do. </font><br>
<br>
On 8/27/2015 1:17 AM, Marzieh Gh wrote:<br>
</div>
<blockquote
cite="mid:CAMDR0jfL2STBfDkSmMdUd3cXrngzQTyGqFgPGbmc0ZkkVcQbNA@mail.gmail.com"
type="cite">
<div dir="ltr">
<p class="MsoNormal"
style="margin-bottom:0.0001pt;line-height:normal"><span
style="font-family:"Times New
Roman","serif"">Dear Prof.Blaha<br>
* I am running wien version 13 on a machine of type 8
cores with<br>
operating system Linux version 3.1.0-7.fc16.x86_64 , fortran
compiler<br>
ifort and math libraries cc.<br>
* The purpose of my calculations is to get quantity
structure and optic.<br>
* I am</span><span
style="font-size:10pt;font-family:"Times New
Roman","serif"">
</span><span style="font-family:"Times New
Roman","serif"">running</span><span
style="font-size:10pt;font-family:"Times New
Roman","serif""> supercell of KTiOPO4</span><span
style="font-family:"Times New
Roman","serif"">
using the attachment files but I got Error in DSTART:</span></p>
<p class="MsoNormal"
style="margin-bottom:0.0001pt;line-height:normal"><span
style="font-family:"Times New
Roman","serif""> </span></p>
<p class="MsoNormal"
style="margin-bottom:0.0001pt;line-height:normal"><span
style="font-family:"Times New
Roman","serif"">Error in DSTART</span></p>
<p class="MsoNormal"
style="margin-bottom:0.0001pt;line-height:normal"><span
style="font-family:"Times New
Roman","serif"">'ROTDEF' - no symmetry
operation found.</span></p>
<p class="MsoNormal"
style="margin-bottom:0.0001pt;line-height:normal"><span
style="font-family:"Times New
Roman","serif"">'ROTDEF' - for jatom, index 1
2</span></p>
<p class="MsoNormal"
style="margin-bottom:0.0001pt;line-height:normal"><span
style="font-family:"Times New
Roman","serif"">'ROTDEF' - atomposition of
jatom 0.3745698<span style="mso-spacerun:yes"> </span><span
style="mso-spacerun:yes"> </span>0.7784930<span
style="mso-spacerun:yes">
</span>0.3455791</span></p>
<p class="MsoNormal"
style="margin-bottom:0.0001pt;line-height:normal"><span
style="font-family:"Times New
Roman","serif"">'ROTDEF' - atomposition of
index 0.6254302 <span style="mso-spacerun:yes"> </span>0.2215070<span
style="mso-spacerun:yes">
</span>0.0955792</span></p>
<p class="MsoNormal"
style="margin-bottom:0.0001pt;line-height:normal"><span
style="font-family:"Times New
Roman","serif""> </span></p>
<p class="MsoNormal"
style="margin-bottom:0.0001pt;line-height:normal"><span
style="font-family:"Times New
Roman","serif"">I have SEARCHED the archives
AND READ THE USERS
GUIDE and the FAQ<br>
pages, but I couldn't solve my problem that way.<br
style="mso-special-character:
line-break">
<br style="mso-special-character:line-break">
</span></p>
<p class="MsoNormal"
style="margin-bottom:0.0001pt;line-height:normal"><a
moz-do-not-send="true" name="OLE_LINK10"></a><a
moz-do-not-send="true" name="OLE_LINK9"><span
style="mso-bookmark:OLE_LINK10"><span
style="font-family:"Times New
Roman","serif"">Please help me</span></span></a></p>
<p class="MsoNormal"
style="margin-bottom:0.0001pt;line-height:normal"><span
style="mso-bookmark:
OLE_LINK9"><span style="mso-bookmark:OLE_LINK10"><span
style="font-family:"Times New
Roman","serif"">Best
Regards,</span></span></span></p>
<span style="mso-bookmark:OLE_LINK10"></span><span
style="mso-bookmark:OLE_LINK9"></span>
<p class="MsoNormal"><span style="font-family:"Times New
Roman","serif""> </span></p>
<p class="MsoNormal"><span style="font-family:"Times New
Roman","serif""> </span></p>
<br clear="all">
<br>
-- <br>
<div class="gmail_signature">Marzieh Ghoohestani<br>
PhD Student of Computational Nano Physics<br>
Nano Research Center, Department of Physics<br>
University of Technology, Isfahan, Iran<br>
</div>
</div>
</blockquote>
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