<div dir="auto">Kdist is useful, and it's BVS is also good. (I find it a bit clunky)<div dir="auto"><br></div><div dir="auto">However, I suggest not using the BVS minimization as it does not work right -- probably needs a repulsion added.<br><br><div data-smartmail="gmail_signature" dir="auto">_____<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Györgyi<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, Aug 28, 2021, 08:53 Fecher, Gerhard <<a href="mailto:fecher@uni-mainz.de">fecher@uni-mainz.de</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">For your info,<br>
the Kdist programm coming with the free Kalvados program suite (<a href="https://urldefense.com/v3/__https://www.fzu.cz/*knizek/kalvados/__;fg!!Dq0X2DkFhyF93HkjWTBQKhk!Fog5-lEL8UuZqywe55q9IFL89dAW2s8WuAKUF0wOXrPR4CZ58yXQTGecVmrN4ESsOzQHtA$" rel="noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__https://www.fzu.cz/*knizek/kalvados/__;fg!!Dq0X2DkFhyF93HkjWTBQKhk!Fog5-lEL8UuZqywe55q9IFL89dAW2s8WuAKUF0wOXrPR4CZ58yXQTGecVmrN4ESsOzQHtA$</a> )<br>
reads and writes Wien2k struct files and can save them in different formats e.g.: cif<br>
the cif has 8 digitsafter dot for the positions such that hexagonal cases are ok.<br>
<br>
It allows a lot of manipulation of the structure, creation of superstructures, etc<br>
<br>
<br>
Ciao<br>
Gerhard<br>
<br>
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br>
"I think the problem, to be quite honest with you,<br>
is that you have never actually known what the question is."<br>
<br>
====================================<br>
Dr. Gerhard H. Fecher<br>
Institut of Physics<br>
Johannes Gutenberg - University<br>
55099 Mainz<br>
________________________________________<br>
Von: Wien [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien-bounces@zeus.theochem.tuwien.ac.at</a>] im Auftrag von Laurence Marks [<a href="mailto:laurence.marks@gmail.com" target="_blank" rel="noreferrer">laurence.marks@gmail.com</a>]<br>
Gesendet: Donnerstag, 26. August 2021 10:48<br>
An: A Mailing list for WIEN2k users<br>
Betreff: Re: [Wien] converting struct file into CIF formant<br>
<br>
Dear Gavin,<br>
<br>
Unfortunately it is very possible to create problems by reducing the number of digits; Wien2k may not find the full symmetry.<br>
<br>
I will mention a different code, Cryscon (<a href="https://urldefense.com/v3/__http://www.shapesoftware.com/00_Website_Homepage/__;!!Dq0X2DkFhyF93HkjWTBQKhk!Fog5-lEL8UuZqywe55q9IFL89dAW2s8WuAKUF0wOXrPR4CZ58yXQTGecVmrN4EQm0dQKyg$" rel="noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__http://www.shapesoftware.com/00_Website_Homepage/__;!!Dq0X2DkFhyF93HkjWTBQKhk!Fog5-lEL8UuZqywe55q9IFL89dAW2s8WuAKUF0wOXrPR4CZ58yXQTGecVmrN4EQm0dQKyg$</a> ). It is shareware, so you are requested to pay a modest fee. In addition to converting struct to CIF with 8 digits, it will also transform axes and change symmetries which is really useful.<br>
<br>
_____<br>
Professor Laurence Marks<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Györgyi<br>
<a href="http://www.numis.northwestern.edu" rel="noreferrer noreferrer" target="_blank">http://www.numis.northwestern.edu</a><<a href="http://www.numis.northwestern.edu" rel="noreferrer noreferrer" target="_blank">http://www.numis.northwestern.edu</a>><br>
<br>
On Thu, Aug 26, 2021, 00:11 Gavin Abo <<a href="mailto:gabo13279@gmail.com" target="_blank" rel="noreferrer">gabo13279@gmail.com</a><mailto:<a href="mailto:gabo13279@gmail.com" target="_blank" rel="noreferrer">gabo13279@gmail.com</a>>> wrote:<br>
<br>
Prof. Marks,<br>
<br>
Appreciate the warning and rhetorical questions.<br>
<br>
I downloaded your "ct1c00630_si_002.zip" file at [1] and extracted 1x1.cif from it.<br>
<br>
I opened it in the Windows 64-bit Edition of VESTA version 3.5.7 and exported it from VESTA as a .cif.<br>
<br>
Indeed, that VESTA version takes the 8 places after the decimal point and truncates the atomic positions to 6 places.<br>
<br>
I also uploaded the 1x1.cif in the Structure Data Converter & Editor of Bilbao Crystallographic Server [2] and it could not read the Symmetry Operations from the cif and truncated to 5 places.<br>
<br>
For example, your .cif: Ti001 z=0.20224167<br>
<br>
VESTA exported .cif: Ti001 z=0.202242<br>
<br>
>From Bilbao's "Export to Standard CIF format" button: Ti001 z=0.20224<br>
<br>
Should significant digits [2] be of concern, I will have to copy the value from StructGen for example and use a text editor [4] to adjust the exported .cif from those software programs. Or perhaps a software program like publCIF [5] or EnCIFer [6] would work instead of a text editor to edit the .cif. Or I could use WIEN2k's .struct to .cif converter command "x struct2cif" (or "x cif2struct" to go the opposite way) described in the WIEN2k usersguide [7] as you have already mentioned.<br>
<br>
[1] <a href="https://urldefense.com/v3/__https://doi.org/10.1021/acs.jctc.1c00630__;!!Dq0X2DkFhyF93HkjWTBQKhk!Fog5-lEL8UuZqywe55q9IFL89dAW2s8WuAKUF0wOXrPR4CZ58yXQTGecVmrN4EQPOKOKdg$" rel="noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__https://doi.org/10.1021/acs.jctc.1c00630__;!!Dq0X2DkFhyF93HkjWTBQKhk!Fog5-lEL8UuZqywe55q9IFL89dAW2s8WuAKUF0wOXrPR4CZ58yXQTGecVmrN4EQPOKOKdg$</a> <<a href="https://urldefense.com/v3/__https://doi.org/10.1021/acs.jctc.1c00630__;!!Dq0X2DkFhyF93HkjWTBQKhk!ClBSYJ_VC4eq5JWBvdGTKrSdzNRF9yTNv8oCw0D5JJOEZIi9nN0otEmrykeORpXftlM7Ng$" rel="noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__https://doi.org/10.1021/acs.jctc.1c00630__;!!Dq0X2DkFhyF93HkjWTBQKhk!ClBSYJ_VC4eq5JWBvdGTKrSdzNRF9yTNv8oCw0D5JJOEZIi9nN0otEmrykeORpXftlM7Ng$</a>><br>
[2] <a href="https://urldefense.com/v3/__https://www.cryst.ehu.es/cgi-bin/cryst/programs/mcif2vesta/index.php__;!!Dq0X2DkFhyF93HkjWTBQKhk!Fog5-lEL8UuZqywe55q9IFL89dAW2s8WuAKUF0wOXrPR4CZ58yXQTGecVmrN4ERyIf7MGw$" rel="noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__https://www.cryst.ehu.es/cgi-bin/cryst/programs/mcif2vesta/index.php__;!!Dq0X2DkFhyF93HkjWTBQKhk!Fog5-lEL8UuZqywe55q9IFL89dAW2s8WuAKUF0wOXrPR4CZ58yXQTGecVmrN4ERyIf7MGw$</a> <<a href="https://urldefense.com/v3/__https://www.cryst.ehu.es/cgi-bin/cryst/programs/mcif2vesta/index.php__;!!Dq0X2DkFhyF93HkjWTBQKhk!ClBSYJ_VC4eq5JWBvdGTKrSdzNRF9yTNv8oCw0D5JJOEZIi9nN0otEmrykeORpUXrS6OPw$" rel="noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__https://www.cryst.ehu.es/cgi-bin/cryst/programs/mcif2vesta/index.php__;!!Dq0X2DkFhyF93HkjWTBQKhk!ClBSYJ_VC4eq5JWBvdGTKrSdzNRF9yTNv8oCw0D5JJOEZIi9nN0otEmrykeORpUXrS6OPw$</a>><br>
[3] <a href="https://urldefense.com/v3/__https://en.wikipedia.org/wiki/Significant_figures__;!!Dq0X2DkFhyF93HkjWTBQKhk!Fog5-lEL8UuZqywe55q9IFL89dAW2s8WuAKUF0wOXrPR4CZ58yXQTGecVmrN4ERBsCVbRw$" rel="noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__https://en.wikipedia.org/wiki/Significant_figures__;!!Dq0X2DkFhyF93HkjWTBQKhk!Fog5-lEL8UuZqywe55q9IFL89dAW2s8WuAKUF0wOXrPR4CZ58yXQTGecVmrN4ERBsCVbRw$</a> <<a href="https://urldefense.com/v3/__https://en.wikipedia.org/wiki/Significant_figures__;!!Dq0X2DkFhyF93HkjWTBQKhk!ClBSYJ_VC4eq5JWBvdGTKrSdzNRF9yTNv8oCw0D5JJOEZIi9nN0otEmrykeORpU6sooZAw$" rel="noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__https://en.wikipedia.org/wiki/Significant_figures__;!!Dq0X2DkFhyF93HkjWTBQKhk!ClBSYJ_VC4eq5JWBvdGTKrSdzNRF9yTNv8oCw0D5JJOEZIi9nN0otEmrykeORpU6sooZAw$</a>><br>
[4] <a href="https://urldefense.com/v3/__https://en.wikipedia.org/wiki/List_of_text_editors__;!!Dq0X2DkFhyF93HkjWTBQKhk!Fog5-lEL8UuZqywe55q9IFL89dAW2s8WuAKUF0wOXrPR4CZ58yXQTGecVmrN4ERtHc6Usg$" rel="noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__https://en.wikipedia.org/wiki/List_of_text_editors__;!!Dq0X2DkFhyF93HkjWTBQKhk!Fog5-lEL8UuZqywe55q9IFL89dAW2s8WuAKUF0wOXrPR4CZ58yXQTGecVmrN4ERtHc6Usg$</a> <<a href="https://urldefense.com/v3/__https://en.wikipedia.org/wiki/List_of_text_editors__;!!Dq0X2DkFhyF93HkjWTBQKhk!ClBSYJ_VC4eq5JWBvdGTKrSdzNRF9yTNv8oCw0D5JJOEZIi9nN0otEmrykeORpV2G4zGEg$" rel="noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__https://en.wikipedia.org/wiki/List_of_text_editors__;!!Dq0X2DkFhyF93HkjWTBQKhk!ClBSYJ_VC4eq5JWBvdGTKrSdzNRF9yTNv8oCw0D5JJOEZIi9nN0otEmrykeORpV2G4zGEg$</a>><br>
[5] <a href="https://urldefense.com/v3/__https://journals.iucr.org/services/cif/publcif/__;!!Dq0X2DkFhyF93HkjWTBQKhk!Fog5-lEL8UuZqywe55q9IFL89dAW2s8WuAKUF0wOXrPR4CZ58yXQTGecVmrN4EQCzEAqZw$" rel="noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__https://journals.iucr.org/services/cif/publcif/__;!!Dq0X2DkFhyF93HkjWTBQKhk!Fog5-lEL8UuZqywe55q9IFL89dAW2s8WuAKUF0wOXrPR4CZ58yXQTGecVmrN4EQCzEAqZw$</a> <<a href="https://urldefense.com/v3/__https://journals.iucr.org/services/cif/publcif/__;!!Dq0X2DkFhyF93HkjWTBQKhk!ClBSYJ_VC4eq5JWBvdGTKrSdzNRF9yTNv8oCw0D5JJOEZIi9nN0otEmrykeORpWDsd3Arw$" rel="noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__https://journals.iucr.org/services/cif/publcif/__;!!Dq0X2DkFhyF93HkjWTBQKhk!ClBSYJ_VC4eq5JWBvdGTKrSdzNRF9yTNv8oCw0D5JJOEZIi9nN0otEmrykeORpWDsd3Arw$</a>><br>
[6] <a href="https://urldefense.com/v3/__https://www.ccdc.cam.ac.uk/Community/csd-community/encifer/__;!!Dq0X2DkFhyF93HkjWTBQKhk!Fog5-lEL8UuZqywe55q9IFL89dAW2s8WuAKUF0wOXrPR4CZ58yXQTGecVmrN4EQ4fN067w$" rel="noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__https://www.ccdc.cam.ac.uk/Community/csd-community/encifer/__;!!Dq0X2DkFhyF93HkjWTBQKhk!Fog5-lEL8UuZqywe55q9IFL89dAW2s8WuAKUF0wOXrPR4CZ58yXQTGecVmrN4EQ4fN067w$</a> <<a href="https://urldefense.com/v3/__https://www.ccdc.cam.ac.uk/Community/csd-community/encifer/__;!!Dq0X2DkFhyF93HkjWTBQKhk!ClBSYJ_VC4eq5JWBvdGTKrSdzNRF9yTNv8oCw0D5JJOEZIi9nN0otEmrykeORpU33r7mOA$" rel="noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__https://www.ccdc.cam.ac.uk/Community/csd-community/encifer/__;!!Dq0X2DkFhyF93HkjWTBQKhk!ClBSYJ_VC4eq5JWBvdGTKrSdzNRF9yTNv8oCw0D5JJOEZIi9nN0otEmrykeORpU33r7mOA$</a>><br>
[7] <a href="https://urldefense.com/v3/__http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf__;!!Dq0X2DkFhyF93HkjWTBQKhk!Fog5-lEL8UuZqywe55q9IFL89dAW2s8WuAKUF0wOXrPR4CZ58yXQTGecVmrN4EQ1YeBIAw$" rel="noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf__;!!Dq0X2DkFhyF93HkjWTBQKhk!Fog5-lEL8UuZqywe55q9IFL89dAW2s8WuAKUF0wOXrPR4CZ58yXQTGecVmrN4EQ1YeBIAw$</a> <<a href="https://urldefense.com/v3/__http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf__;!!Dq0X2DkFhyF93HkjWTBQKhk!ClBSYJ_VC4eq5JWBvdGTKrSdzNRF9yTNv8oCw0D5JJOEZIi9nN0otEmrykeORpXPqHimLw$" rel="noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf__;!!Dq0X2DkFhyF93HkjWTBQKhk!ClBSYJ_VC4eq5JWBvdGTKrSdzNRF9yTNv8oCw0D5JJOEZIi9nN0otEmrykeORpXPqHimLw$</a>><br>
<br>
Thanks,<br>
<br>
Gavin<br>
<br>
On 8/25/2021 6:35 AM, Laurence Marks wrote:<br>
Sorry Gavin, but I would be very cautious about these versions. Do they preserve symmetry, and do they have 8 digits? Do they truly obey the CIF definitions? (struct2cif somewhat does).<br>
<br>
_____<br>
Professor Laurence Marks<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Györgyi<br>
<a href="http://www.numis.northwestern.edu" rel="noreferrer noreferrer" target="_blank">http://www.numis.northwestern.edu</a><<a href="http://www.numis.northwestern.edu" rel="noreferrer noreferrer" target="_blank">http://www.numis.northwestern.edu</a>><br>
<br>
On Wed, Aug 25, 2021, 07:32 Gavin Abo <<a href="mailto:gabo13279@gmail.com" target="_blank" rel="noreferrer">gabo13279@gmail.com</a><mailto:<a href="mailto:gabo13279@gmail.com" target="_blank" rel="noreferrer">gabo13279@gmail.com</a>>> wrote:<br>
See VESTA's website [1] on how it exports cif [2] and opens a .struct file.<br>
<br>
CrystalMaker also has a "Import Data From: WIEN2k Structure" and "Export<br>
Data To: CIF" according to its website [3].<br>
<br>
[1] <a href="https://urldefense.com/v3/__https://jp-minerals.org/vesta/en/__;!!Dq0X2DkFhyF93HkjWTBQKhk!C_JxdE8odmmFbEg_k6yfO4xFqawhI9g4ti7tweHCZt4sH2crsKyqO2XT0p8NJKL-f_jFpQ$" rel="noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__https://jp-minerals.org/vesta/en/__;!!Dq0X2DkFhyF93HkjWTBQKhk!C_JxdE8odmmFbEg_k6yfO4xFqawhI9g4ti7tweHCZt4sH2crsKyqO2XT0p8NJKL-f_jFpQ$</a><br>
[2] <a href="https://urldefense.com/v3/__https://youtu.be/lxMbH71JvHA__;!!Dq0X2DkFhyF93HkjWTBQKhk!C_JxdE8odmmFbEg_k6yfO4xFqawhI9g4ti7tweHCZt4sH2crsKyqO2XT0p8NJKKY62ZEnw$" rel="noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__https://youtu.be/lxMbH71JvHA__;!!Dq0X2DkFhyF93HkjWTBQKhk!C_JxdE8odmmFbEg_k6yfO4xFqawhI9g4ti7tweHCZt4sH2crsKyqO2XT0p8NJKKY62ZEnw$</a><br>
[3] <a href="https://urldefense.com/v3/__http://crystalmaker.com/crystalmaker/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!C_JxdE8odmmFbEg_k6yfO4xFqawhI9g4ti7tweHCZt4sH2crsKyqO2XT0p8NJKJ4aeXwDg$" rel="noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__http://crystalmaker.com/crystalmaker/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!C_JxdE8odmmFbEg_k6yfO4xFqawhI9g4ti7tweHCZt4sH2crsKyqO2XT0p8NJKJ4aeXwDg$</a><br>
<br>
On 8/25/2021 5:56 AM, <a href="mailto:413119008@nitt.edu" target="_blank" rel="noreferrer">413119008@nitt.edu</a><mailto:<a href="mailto:413119008@nitt.edu" target="_blank" rel="noreferrer">413119008@nitt.edu</a>> wrote:<br>
> Respected sir,<br>
><br>
><br>
> Is there any way to convert a .struct file into .cif file<br>
> format?<br>
_______________________________________________<br>
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