Elastic mechanics; Electronic properties; High-throughput; Molecular dynamics; Optical properties; Wave-function; Command line; High-throughput analysis; Input files; Interactive user interfaces; Optical-; Property; User friendly interface; Hardware and Architecture; Physics and Astronomy (all); Physics - Materials Science; General Physics and Astronomy
Abstract :
[en] We present the VASPKIT, a command-line program that aims at providing a robust and user-friendly interface to perform high-throughput analysis of a variety of material properties from the raw data produced by the VASP code. It consists of mainly the pre- and post-processing modules. The former module is designed to prepare and manipulate input files such as the necessary input files generation, symmetry analysis, supercell transformation, k-path generation for a given crystal structure. The latter module is designed to extract and analyze the raw data about elastic mechanics, electronic structure, charge density, electrostatic potential, linear optical coefficients, wave function plots in real space, etc. This program can run conveniently in either interactive user interface or command line mode. The command-line options allow the user to perform high-throughput calculations together with bash scripts. This article gives an overview of the program structure and presents illustrative examples for some of its usages. The program can run on Linux, macOS, and Windows platforms. The executable versions of VASPKIT and the related examples and tutorials are available on its official website vaspkit.com. Program summary: Program title: VASPKIT CPC Library link to program files: https://doi.org/10.17632/v3bvcypg9v.1 Licensing provisions: GPLv3 Programming language: Fortran, Python Nature of problem: This program has the purpose of providing a powerful and user-friendly interface to perform high-throughput calculations together with the widely-used VASP code. Solution method: VASPKIT can extract, calculate and even plot the mechanical, electronic, optical and magnetic properties from density functional calculations together with bash and python scripts. It can run in either interactive user interface or command line mode.
Disciplines :
Materials science & engineering
Author, co-author :
Wang, Vei ; Department of Applied Physics, Xi'an University of Technology, Xi'an, China
Xu, Nan; College of Chemical and Biological Engineering, Zhejiang University, Hangzhou, China
Liu, Jin-Cheng ; Department of Chemistry, Key Laboratory of Organic Optoelectronics & Molecular Engineering of Ministry of Education, Tsinghua University, Beijing, China
Tang, Gang ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Geng, Wen-Tong ; School of Materials Science & Engineering, University of Science and Technology Beijing, Beijing, China
Language :
English
Title :
VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code
We acknowledge other contributors (in no particular order) including Peng-Fei Liu, Xue-Fei Liu, Zhao-Fu Zhang, Tian Wang, Dao-Xiong Wu, Ya-Chao Liu, Jiang-Shan Zhao, Yue Qiu and Qiang Li. We gratefully acknowledge helpful discussions with Zhe-Yong Fan, Qi-Jing Zheng and Ming-Qing Liao. We also thank various researchers worldwide for reporting bugs and suggesting features, which have led to significant improvements in the accuracy and robustness of the package. V.W. gratefully appreciates Yoshiyuki Kawazoe and Shigenobu Ogata for their invaluable support. V.W. also thanks The Youth Innovation Team of Shaanxi Universities.
scite shows how a scientific paper has been cited by providing the context of the citation, a classification describing whether it supports, mentions, or contrasts the cited claim, and a label indicating in which section the citation was made.
Bibliography
Hohenberg, P., Kohn, W., Phys. Rev. 136 (1964), B864–B871, 10.1103/PhysRev.136.B864.
Kohn, W., Sham, L.J., Phys. Rev. 140 (1965), A1133–A1138, 10.1103/PhysRev.140.A1133.
Soler, J.M., Artacho, E., Gale, J.D., García, A., Junquera, J., Ordejón, P., Sánchez-Portal, D., J. Phys. Condens. Matter 14:11 (2002), 2745–2779, 10.1088/0953-8984/14/11/302.
Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Chiarotti, G.L., Cococcioni, M., Dabo, I., Corso, A.D., de Gironcoli, S., Fabris, S., Fratesi, G., Gebauer, R., Gerstmann, U., Gougoussis, C., Kokalj, A., Lazzeri, M., Martin-Samos, L., Marzari, N., Mauri, F., Mazzarello, R., Paolini, S., Pasquarello, A., Paulatto, L., Sbraccia, C., Scandolo, S., Sclauzero, G., Seitsonen, A.P., Smogunov, A., Umari, P., Wentzcovitch, R.M., J. Phys. Condens. Matter, 21(39), 2009, 395502, 10.1088/0953-8984/21/39/395502.
Giannozzi, P., Andreussi, O., Brumme, T., Bunau, O., Nardelli, M.B., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Cococcioni, M., et al. J. Phys. Condens. Matter, 29(46), 2017, 465901, 10.1088/1361-648x/aa8f79.
Dewhurst, K., Sharma, S., Nordstrom, L., Cricchio, F., Bultmark, F., Gross, H., Ambrosch-Draxl, C., Persson, C., Brouder, C., Armiento, R., et al. The elk fp-lapw code. http://elk.sourceforge.net/. (Accessed 4 April 2020)
Blaha, P., Schwarz, K., Tran, F., Laskowski, R., Madsen, G.K.H., Marks, L.D., J. Chem. Phys., 152(7), 2020, 074101, 10.1063/1.5143061.
Dassault system̀es biovia, materials studio, 7.0, dassault system̀es, San Diego https://www.3ds.com/products-services/biovia/products/molecular-modeling-simulation/biovia-materials-studio, 2017. (Accessed 4 April 2020)
Smidstrup, S., Markussen, T., Vancraeyveld, P., Wellendorff, J., Schneider, J., Gunst, T., Verstichel, B., Stradi, D., Khomyakov, P.A., Vej-Hansen, U.G., et al. J. Phys. Condens. Matter, 32(1), 2019, 015901, 10.1088/1361-648x/ab4007.
Ong, S.P., Richards, W.D., Jain, A., Hautier, G., Kocher, M., Cholia, S., Gunter, D., Chevrier, V.L., Persson, K.A., Ceder, G., Comput. Phys. Sci. 68 (2013), 314–319, 10.1016/j.commatsci.2012.10.028.
Larsen, A.H., Mortensen, J.J., Blomqvist, J., Castelli, I.E., Christensen, R., Dułak, M., Friis, J., Groves, M.N., Hammer, B., Hargus, C., et al. J. Phys. Condens. Matter, 29(27), 2017, 273002, 10.1088/1361-648x/aa680e.
Latimer, K., Dwaraknath, S., Mathew, K., Winston, D., Persson, K.A., npj Comput. Mater., 4(1), 2018, 40, 10.1038/s41524-018-0091-x.
Anderson, O.L., Anderson, O.L., et al. Equations of State of Solids for Geophysics and Ceramic Science. vol. 31, 1995, Oxford University Press on Demand.
Murnaghan, F.D., Proc. Natl. Acad. Sci. USA 30:9 (1944), 244–247, 10.1073/pnas.30.9.244.
This website uses cookies to improve user experience. Read more
Save & Close
Accept all
Decline all
Show detailsHide details
Cookie declaration
About cookies
Strictly necessary
Performance
Strictly necessary cookies allow core website functionality such as user login and account management. The website cannot be used properly without strictly necessary cookies.
This cookie is used by Cookie-Script.com service to remember visitor cookie consent preferences. It is necessary for Cookie-Script.com cookie banner to work properly.
Performance cookies are used to see how visitors use the website, eg. analytics cookies. Those cookies cannot be used to directly identify a certain visitor.
Used to store the attribution information, the referrer initially used to visit the website
Cookies are small text files that are placed on your computer by websites that you visit. Websites use cookies to help users navigate efficiently and perform certain functions. Cookies that are required for the website to operate properly are allowed to be set without your permission. All other cookies need to be approved before they can be set in the browser.
You can change your consent to cookie usage at any time on our Privacy Policy page.