Please i would like to know how to convert the output file in quantum espresso code to cif format
Dear Olubunmi,
I have been facing this problem for a while but I found a solution.
The softwares are available here.
http://www.xcrysden.org/
http://jp-minerals.org/vesta/en/
Hi,
I think this paper is useful:
Article The Crystallographic Information File (CIF)—A New Standard A...
Dear Mohammad Ali
Thank you so much for your quick response. I will follow the step as you suggest.
Thank you
the very helpful and easiest way is to open scf file of espresso in XCrysden and then save this to.xsf and then open this xsf in vesta and save this in CIF.
Its a kind of trick but very helpful.
What's new in United state University to Researcher
30 March 2024 2,073 0 View
Kindly advice on the best analytical tools to adopt in performing relevant test on the possibility of the halloween effect being influencing the returns of corporate bonds in a developed and...
05 July 2023 2,682 2 View
Can you suggest the best Manuscript Tracking System that is both author and editor friendly and not so expensive to maintain? Common one include eJournal Press, Editorial Manager, ScholarOne,...
27 October 2021 7,911 5 View
I have two groups of viral sequences classified by year of isolation. How do I compare between these groups to determine any genetic differences that may have contributed to an increase in the...
12 March 2020 1,574 3 View
The alloy is Ti-15Zr based, thermo-mechanically processed in order to improve some desired properties. In assessing the microstructure using EBSD, is it desirable to perform vibratory polishing or...
16 February 2020 9,647 7 View
It seems some bacteria also give black center growth on Salmonella-shigella agar. My samples where positive for salmonella based on culture confirmed and biochemical test however, I couldn't...
03 April 2019 4,734 6 View
Can someone please explain to me how diamond-like carbon can be doped with two(2) metals or non-metals
20 January 2019 3,362 2 View
I am trying to determine the extent of transmission of Lassa fever through sexual contact. Any ideas how I can do this? I can analyze semen samples from areas that just witnessed Lassa fever...
11 May 2018 6,729 5 View
There are many daunting issues faced by policy-makers in their bid to select between alternative policy options, which are meant to enhance social change. While on the one hand policy elites may...
27 March 2018 7,753 5 View
I am trying to assess the capacity of clinical research sites and organizations in West Africa to conduct vaccine trials. I have designed a questionnaire, but i need to get a listing of these...
17 March 2018 8,289 12 View
The paper in question is "Interpolation of Nitrogen Fertilizer Use in Canada from Fertilizer Use Surveys". This paper was very recently published by Agronomy (MDPI). Agronomy has, in the last day...
07 August 2024 9,934 3 View
Program: g_mmpbsa, version 2024.1 Source file: extrn_apbs.cxx (line 152) Fatal error: Failed to execute command: $APBS pybYcUWA.in --output-file=pybYcUW.out
07 August 2024 6,066 0 View
The first pdf file I uploaded had an error. So I uploaded an updated, corrected pdf of that paper with a different pdf name. I dpon't want the old copy to be download or read.
07 August 2024 9,508 1 View
Dear QE-users, In the method where full MS positive mode and PRM mode are used, we always get an incorrect auxiliary gas reading (41 instead of 25). This only happens in this method; other...
06 August 2024 4,953 0 View
Hello, everyone. I have tried to determine carrier motilities of some materials, by Density Functional Theory, using Quantum ESPRESSO. There are a few methods to do it, like a package called...
04 August 2024 8,894 1 View
Dear Researchers Kindly share JCPDS 65-7246 file Thanks in advance
04 August 2024 5,613 1 View
Hi everyone I need a file with a dirty and clean potato image
04 August 2024 7,199 4 View
How to change the displayed full article text to its corrected version? In the file on the page of the journal where I published the article, there was an error in the text, the table is...
30 July 2024 3,229 2 View
Difficulty with permittivitt and Magnetic Permeability Calculations Hello everyone, I have all the parameters related to the calculations of the permittivitty and magnetic permeability...
30 July 2024 5,206 1 View
i m interested in pca analysis of c-alpha atoms in gromacs for that i used the following gmx_mpi covar -s mdca.tpr -f mdca.xtc -o eigenvalca.xvg -v eigenvecca.trr -av average.pdb -n index.ndx but...
30 July 2024 1,607 1 View