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qvasp-v2.25.tar.gz (109.8 MB)
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| Name | Modified | Size | Downloads / Week |
|---|---|---|---|
| oldversion | 2020-02-19 | ||
| qvasp-v2.25.tar.gz | 2025-07-03 | 109.8 MB | |
| qvasp_manual_in_Chinese-v2.24.pdf | 2024-07-18 | 1.6 MB | |
| qvasp_manual_in_English-v2.24.pdf | 2024-07-18 | 1.3 MB | |
| qvasp-v2.24.tar.gz | 2024-07-18 | 33.6 MB | |
| qvasp-v2.23.tar.gz | 2023-10-13 | 41.9 MB | |
| README.txt | 2023-08-11 | 2.2 kB | |
| qvasp_manual_in_Chinese-v2.23.docx | 2023-08-11 | 784.1 kB | |
| qvasp_manual_in_English-v2.23.pdf | 2023-08-11 | 1.2 MB | |
| qvasp-v2.22.tar.gz | 2022-05-05 | 35.2 MB | |
| qvasp-v2.21.tar.gz | 2020-08-06 | 38.2 MB | |
| qvasp manual in Chinese.pdf | 2020-08-06 | 682.1 kB | |
| qvasp-v2.2.tar.gz | 2020-02-23 | 21.8 MB | |
| qvasp-v2.tar.gz | 2017-08-30 | 9.0 MB | |
| Totals: 14 Items | 295.0 MB | 87 |
We write this toolkit as a flexible VASP pre-processing tools,named "quickluy use Vienna Ab-initio Simulation Package"(qvasp) Please cite: the qvasp program was used to postprocessing the raw data of VASP[1] [1] Wencai Yi,Gang Tang,Xin Chen, Bingchao Yang,Xiaobing Liu. qvasp: A flexible toolkit for VASP users in materials simulations, Computer Physics Communications, 2020,107535. DOI:10.1016/j.cpc.2020.107535 Files architecture: $qvasppath/exefile/INCAR: INCAR templates, users could modify it as they want. $qvasppath/exefile/KPOINTS: the binary files used to generate KPOINTS file $qvasppath/exefile/POSCAR: the binary files used to preprocessing POSCAR file $qvasppath/exefile/POTCAR: the binary files used to preprocessing POTCAR file $qvasppath/exefile/Tools: the binary files used to post-processing raw data file $qvasppath/source-code: the original code for other tools the binaryfiles $qvasppath/test: test and example files Runing Environment(Linux x64 Bit),we have tested it on: (Platforms and Version) Centos >6.0 RedHat >5.0 Ubuntu >16.0 (need run "sudo dpkg-reconfigure dash" and choose "No") Ferdora >15.0 SUSE >11 If you try to running on x32 Bit Linux system, Please try to run "sh fix-program.sh" to recompile *.f90 file We did not have tested it on Mac for no apple device. How to install it on your Linux system? 1. Using the command "sh install.sh" to install it. or add the follow lines in your environment variable(such as .bashrc or /etc/profile) Such as: export qvasppath=/export/apps/qvasp ## modify it as the path in your servers export PATH=$qvasppath:$PATH export PATH=$qvasppath/exefile/Tools/USERTooLs/vtstscripts:$PATH 2.Choose a suitable "showstatus.sh" file, for instance, "cd exefile/Tools; mv showstatus-slurm.sh showstatus.sh" if your job management system is SLURM 3.Download potential(POTCAR) files from https://www.vasp.at/ and exact in $qvasppath/exefile/POTCAR accordingly. Then users could relogin and use command "qvasp -help" to get the help document. You need get my permission if want to copy the codes to others! Don't hesitate to contanct me at yiwc@qfnu.edu.cn if you have any question! Good Lucky! 2023.08.11 Yi,Wencai