Kdist is useful, and it's BVS is also good. (I find it a bit clunky) However, I suggest not using the BVS minimization as it does not work right -- probably needs a repulsion added.
_____ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Györgyi www.numis.northwestern.edu On Sat, Aug 28, 2021, 08:53 Fecher, Gerhard <[email protected]> wrote: > For your info, > the Kdist programm coming with the free Kalvados program suite ( > https://urldefense.com/v3/__https://www.fzu.cz/*knizek/kalvados/__;fg!!Dq0X2DkFhyF93HkjWTBQKhk!Fog5-lEL8UuZqywe55q9IFL89dAW2s8WuAKUF0wOXrPR4CZ58yXQTGecVmrN4ESsOzQHtA$ > ) > reads and writes Wien2k struct files and can save them in different > formats e.g.: cif > the cif has 8 digitsafter dot for the positions such that hexagonal cases > are ok. > > It allows a lot of manipulation of the structure, creation of > superstructures, etc > > > Ciao > Gerhard > > DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: > "I think the problem, to be quite honest with you, > is that you have never actually known what the question is." > > ==================================== > Dr. Gerhard H. Fecher > Institut of Physics > Johannes Gutenberg - University > 55099 Mainz > ________________________________________ > Von: Wien [[email protected]] im Auftrag von > Laurence Marks [[email protected]] > Gesendet: Donnerstag, 26. August 2021 10:48 > An: A Mailing list for WIEN2k users > Betreff: Re: [Wien] converting struct file into CIF formant > > Dear Gavin, > > Unfortunately it is very possible to create problems by reducing the > number of digits; Wien2k may not find the full symmetry. > > I will mention a different code, Cryscon ( > https://urldefense.com/v3/__http://www.shapesoftware.com/00_Website_Homepage/__;!!Dq0X2DkFhyF93HkjWTBQKhk!Fog5-lEL8UuZqywe55q9IFL89dAW2s8WuAKUF0wOXrPR4CZ58yXQTGecVmrN4EQm0dQKyg$ > ). 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. > > _____ > Professor Laurence Marks > "Research is to see what everybody else has seen, and to think what nobody > else has thought", Albert Szent-Györgyi > http://www.numis.northwestern.edu<http://www.numis.northwestern.edu> > > On Thu, Aug 26, 2021, 00:11 Gavin Abo <[email protected]<mailto: > [email protected]>> wrote: > > Prof. Marks, > > Appreciate the warning and rhetorical questions. > > I downloaded your "ct1c00630_si_002.zip" file at [1] and extracted 1x1.cif > from it. > > I opened it in the Windows 64-bit Edition of VESTA version 3.5.7 and > exported it from VESTA as a .cif. > > Indeed, that VESTA version takes the 8 places after the decimal point and > truncates the atomic positions to 6 places. > > 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. > > For example, your > .cif: Ti001 z=0.20224167 > > VESTA > exported .cif: Ti001 z=0.202242 > > From Bilbao's "Export to Standard CIF format" button: Ti001 z=0.20224 > > 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. > > [1] > https://urldefense.com/v3/__https://doi.org/10.1021/acs.jctc.1c00630__;!!Dq0X2DkFhyF93HkjWTBQKhk!Fog5-lEL8UuZqywe55q9IFL89dAW2s8WuAKUF0wOXrPR4CZ58yXQTGecVmrN4EQPOKOKdg$ > < > https://urldefense.com/v3/__https://doi.org/10.1021/acs.jctc.1c00630__;!!Dq0X2DkFhyF93HkjWTBQKhk!ClBSYJ_VC4eq5JWBvdGTKrSdzNRF9yTNv8oCw0D5JJOEZIi9nN0otEmrykeORpXftlM7Ng$ > > > [2] > https://urldefense.com/v3/__https://www.cryst.ehu.es/cgi-bin/cryst/programs/mcif2vesta/index.php__;!!Dq0X2DkFhyF93HkjWTBQKhk!Fog5-lEL8UuZqywe55q9IFL89dAW2s8WuAKUF0wOXrPR4CZ58yXQTGecVmrN4ERyIf7MGw$ > < > https://urldefense.com/v3/__https://www.cryst.ehu.es/cgi-bin/cryst/programs/mcif2vesta/index.php__;!!Dq0X2DkFhyF93HkjWTBQKhk!ClBSYJ_VC4eq5JWBvdGTKrSdzNRF9yTNv8oCw0D5JJOEZIi9nN0otEmrykeORpUXrS6OPw$ > > > [3] > https://urldefense.com/v3/__https://en.wikipedia.org/wiki/Significant_figures__;!!Dq0X2DkFhyF93HkjWTBQKhk!Fog5-lEL8UuZqywe55q9IFL89dAW2s8WuAKUF0wOXrPR4CZ58yXQTGecVmrN4ERBsCVbRw$ > < > https://urldefense.com/v3/__https://en.wikipedia.org/wiki/Significant_figures__;!!Dq0X2DkFhyF93HkjWTBQKhk!ClBSYJ_VC4eq5JWBvdGTKrSdzNRF9yTNv8oCw0D5JJOEZIi9nN0otEmrykeORpU6sooZAw$ > > > [4] > https://urldefense.com/v3/__https://en.wikipedia.org/wiki/List_of_text_editors__;!!Dq0X2DkFhyF93HkjWTBQKhk!Fog5-lEL8UuZqywe55q9IFL89dAW2s8WuAKUF0wOXrPR4CZ58yXQTGecVmrN4ERtHc6Usg$ > < > https://urldefense.com/v3/__https://en.wikipedia.org/wiki/List_of_text_editors__;!!Dq0X2DkFhyF93HkjWTBQKhk!ClBSYJ_VC4eq5JWBvdGTKrSdzNRF9yTNv8oCw0D5JJOEZIi9nN0otEmrykeORpV2G4zGEg$ > > > [5] > https://urldefense.com/v3/__https://journals.iucr.org/services/cif/publcif/__;!!Dq0X2DkFhyF93HkjWTBQKhk!Fog5-lEL8UuZqywe55q9IFL89dAW2s8WuAKUF0wOXrPR4CZ58yXQTGecVmrN4EQCzEAqZw$ > < > https://urldefense.com/v3/__https://journals.iucr.org/services/cif/publcif/__;!!Dq0X2DkFhyF93HkjWTBQKhk!ClBSYJ_VC4eq5JWBvdGTKrSdzNRF9yTNv8oCw0D5JJOEZIi9nN0otEmrykeORpWDsd3Arw$ > > > [6] > https://urldefense.com/v3/__https://www.ccdc.cam.ac.uk/Community/csd-community/encifer/__;!!Dq0X2DkFhyF93HkjWTBQKhk!Fog5-lEL8UuZqywe55q9IFL89dAW2s8WuAKUF0wOXrPR4CZ58yXQTGecVmrN4EQ4fN067w$ > < > https://urldefense.com/v3/__https://www.ccdc.cam.ac.uk/Community/csd-community/encifer/__;!!Dq0X2DkFhyF93HkjWTBQKhk!ClBSYJ_VC4eq5JWBvdGTKrSdzNRF9yTNv8oCw0D5JJOEZIi9nN0otEmrykeORpU33r7mOA$ > > > [7] > https://urldefense.com/v3/__http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf__;!!Dq0X2DkFhyF93HkjWTBQKhk!Fog5-lEL8UuZqywe55q9IFL89dAW2s8WuAKUF0wOXrPR4CZ58yXQTGecVmrN4EQ1YeBIAw$ > < > https://urldefense.com/v3/__http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf__;!!Dq0X2DkFhyF93HkjWTBQKhk!ClBSYJ_VC4eq5JWBvdGTKrSdzNRF9yTNv8oCw0D5JJOEZIi9nN0otEmrykeORpXPqHimLw$ > > > > Thanks, > > Gavin > > On 8/25/2021 6:35 AM, Laurence Marks wrote: > 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). > > _____ > Professor Laurence Marks > "Research is to see what everybody else has seen, and to think what nobody > else has thought", Albert Szent-Györgyi > http://www.numis.northwestern.edu<http://www.numis.northwestern.edu> > > On Wed, Aug 25, 2021, 07:32 Gavin Abo <[email protected]<mailto: > [email protected]>> wrote: > See VESTA's website [1] on how it exports cif [2] and opens a .struct file. > > CrystalMaker also has a "Import Data From: WIEN2k Structure" and "Export > Data To: CIF" according to its website [3]. > > [1] > https://urldefense.com/v3/__https://jp-minerals.org/vesta/en/__;!!Dq0X2DkFhyF93HkjWTBQKhk!C_JxdE8odmmFbEg_k6yfO4xFqawhI9g4ti7tweHCZt4sH2crsKyqO2XT0p8NJKL-f_jFpQ$ > [2] > https://urldefense.com/v3/__https://youtu.be/lxMbH71JvHA__;!!Dq0X2DkFhyF93HkjWTBQKhk!C_JxdE8odmmFbEg_k6yfO4xFqawhI9g4ti7tweHCZt4sH2crsKyqO2XT0p8NJKKY62ZEnw$ > [3] > https://urldefense.com/v3/__http://crystalmaker.com/crystalmaker/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!C_JxdE8odmmFbEg_k6yfO4xFqawhI9g4ti7tweHCZt4sH2crsKyqO2XT0p8NJKJ4aeXwDg$ > > On 8/25/2021 5:56 AM, [email protected]<mailto:[email protected]> wrote: > > Respected sir, > > > > > > Is there any way to convert a .struct file into .cif file > > format? > _______________________________________________ > Wien mailing list > [email protected]<mailto:[email protected]> > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!ClBSYJ_VC4eq5JWBvdGTKrSdzNRF9yTNv8oCw0D5JJOEZIi9nN0otEmrykeORpVNOP-ICw$ > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/[email protected]/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!ClBSYJ_VC4eq5JWBvdGTKrSdzNRF9yTNv8oCw0D5JJOEZIi9nN0otEmrykeORpU3Ek5AyQ$ > _______________________________________________ > Wien mailing list > [email protected] > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!Fog5-lEL8UuZqywe55q9IFL89dAW2s8WuAKUF0wOXrPR4CZ58yXQTGecVmrN4ERo7womzw$ > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/[email protected]/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!Fog5-lEL8UuZqywe55q9IFL89dAW2s8WuAKUF0wOXrPR4CZ58yXQTGecVmrN4EQ33cBUkA$ >
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