Installation
Requirements
Linux x64 version (Not support other system)
Bash 4.2 or higher
Optional:
Python3.5 or higher
Numpy1.15.4 or higher
Usage agreement
This software is distributed in the hope that it will be useful, but we do not guarantee it for accuracy, completeness or fitness for a particular purpose. It is distributed free of charge for academic, scientific, educational, and noncommercial users. Users belonging to commercial enterprises may also use this software at no cost until a license for business users is established. Permission to use this software is hereby granted under the following conditions.
Data and plots produced by qvasp may be used in any publications provided that its use is explicitly acknowledged. A suitable reference for qvasp is:
[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, 257: 107535. https://doi.org/10.1016/j.cpc.2020.107535
Download
Download the installation packages from SoureForge qvasp package with the latest version.At the release page you find the a compressed tarball (tar zxvf qvasp-vxx.tar.gz) usually containing the following content:
qvasp-v2.25
|---documents/
|---exefile/
|---source-code/
|---Examples/
|---qvasp
|---install.sh
|---fix-program.sh
|---uninstall.sh
|---todoto
|---update.log
|---README
Installation
1. Uploading qvasp-v2.25.tar.gz on the Linux server
then exacting the packages use command of:
> tar -zxvf qvasp-v2.25.tar.gz
Note
not unziping the packages in Windows, the permission of the files will be lost
2. Installing the package
use the command:
cd qvasp-v2.25
./install.sh
then input “yes” to finish the installation. or manually setting the environment variable in .bashrc or /etc/profile:
export qvasppath=/home/ywc/procedure/qvasp/qvasp-v2.25
export PATH=$qvasppath:$PATH
export PATH=$qvasppath/exefile/vtstscripts:$PATH
where the qvasppath should be revised to the path of qvasp, which is cruial for qvasp to call the subroutine program.
3. Supplementing the VASP pseudo potential files
include:
$qvasppath/exefile/POTCAR/paw_lda/
$qvasppath/exefile/POTCAR/paw_pbe/
$qvasppath/exefile/POTCAR/paw_pw91/
To ensure that paw_pbe/C/POTCAR can be found correctly in all folder, users should note that the read permission of paw_pbe/C/POTCAR should authorized.
4. Selecting the showstatus.sh in qvasp-v2.25/exefile/Tools
use the command:
cd $qvasppath/exefile/Tools/
mv showstatus-torque.sh showstatus.sh
If the job management of computational platform is Torque<https://adaptivecomputing.com/cherry-services/torque-resource-manager/>_). And the other version of showstatus.sh can also be found to match other job management.
5. Loading the environment variable
Relogin account, or use the command:
source $HOME/.bashrc
or
source /etc/profile
Test your installation
Use commands to check whether qvasp program can work fine: 1. Generating POTCAR file:
> qvasp -pbe C H
The screen will print:
The POTCAR is produced successfully
Let's check it
TITEL = PAW_PBE C 08Apr2002
TITEL = PAW_PBE H 15Jun2001
Then POTCAR is generated.
2. Check the job states:
> qvasp
The screen will print:
-------------------------------------------------------------------------------------------------------
57834 fairchem R cu07 /public/home/yiwc/software/GASCAP/v0.6/CLAM
-------------------------------------------------------------------------------------------------------
57835 fairchem Q /public/home/yiwc/software/GASCAP/v0.6/Fairchem
-------------------------------------------------------------------------------------------------------
3. Call for help document：
> qvasp -help
The screen will print:
> qvasp -help
+================================================================================================+
| qvasp usage v2.25 |
| Wencai,Yi |
| 2025.06.02 |
+=================== POSCAR =================== + =============== POTCAR ========================+
| qvasp -fix Fix atomic layer for POSCAR | qvasp -pw91 ELE_Name POTCAR from PAW_GGA_W91 |
| qvasp -it Insert points for TS cal.(method1)| qvasp -pbe ELE_Name POTCAR from PAW_GGA_PBE |
| qvasp -it2 Insert points for TS cal.(method2)| qvasp -lda ELE_Name POTCAR from PAW_LDA |
| qvasp -sc Create supercell for POSCAR | qvasp -cp Check the POTCAR |
| qvasp -zc Imaginary frequency correction +================== KPOINTS =====================+
| qvasp -c2p Transfer cif file to POSCAR | qvasp -k density Create KPOINTS(Auto mesh) |
| qvasp -c2p2 Transfer cif file to POSCAR(MS) | qvasp -kline Create KPOINTS(Line mode) |
+=================== INCAR ==================== | qvasp -3k density Create KPOINTS:3D materials |
| qvasp -relax For structure optimization cal.| qvasp -3dkpoints Create KPOINTS for 3D band |
| qvasp -ts For trasition state cal. + ================== Tools ======================+
| qvasp -scf For self_consistent cal. | qvasp -e Read energy from OUTCAR |
| qvasp -elf For ELF cal. | qvasp -p2c Transfer POSCAR to *.cif |
| qvasp -wk For work fuction cal. | qvasp -wkd Obtain work function |
| qvasp -band For energy band cal. | qvasp -bandd Obtain Bands data |
| qvasp -dos For density of states cal. | qvasp -dosd Obtain DOS data |
| qvasp -bader For Bader charge cal. | qvasp -ldos 1 2 Obtain LDOS data |
| qvasp -hse For HSE06 cal. | qvasp -mde Obtain Energy data for MD |
| qvasp -md For molecular dynamics cal. | qvasp -mdm Obtain Magnetic moment for MD|
| qvasp -elastic For elastic constants cal. | qvasp -elasticd Obtain elastic constants |
| qvasp -partchg For partical charge cal. | qvasp -findsym Find the symmetry |
| qvasp -freq For frequency cal. | qvasp -zpe Obtain ZPE value |
| qvasp -optics For optics property cal. | qvasp -opticsd Get optics datas |
| qvasp -phonon For phonon spectrum cal. | qvasp -findcell Find the pri-cell of CONTCAR |
+======================================== Tools =================================================+
| qvasp -nanotube POS1 Roll nanosheet | qvasp -3dband Obtain 3D band for 2D mater. |
| qvasp -out2arc Get trajectory file | qvasp -cls POSCAR Cleaving surface |
| qvasp -gauss Transfer OUTCAR to Gauss.log| qvasp -mos POSCAR Construct Moire superlattice |
| qvasp -scissorb Corrected band via scissor | qvasp -scissord Corrected DOS via scissor |
| qvasp -sw POS1 Switch (a,b,c) axis of POS1| qvasp -orthcell Construct orthogonalize_cell |
| qvasp -as POS1 Analysis adsorption sites | qvasp -redlat Redefine lattice vectors:PDOS|
| qvasp -hej POS1 POS2 Construct heterojunction| qvasp -clean Clean output files |
+==================================== Customizable Tools ========================================+
| qvasp -vaspkit Call VASPKIT,ref:Comput. Phys. Commun., 2021, 267: 108033 |
| qvasp -atomkit Call atomkit, ref:https://vaspkit.com/atomkit.html |
| qvasp -baderd Obtian bader charge information |
| qvasp -post_VASP Call post_VASP toolkit |
| qvasp -den2vasp Trasfer density file (CASTEP) to CHGCAR (VASP) |
| qvasp -res2vasp Transfer res fomat to POSCAR(Chaoyu He) |
+==================================== Devoloper Info ============================================+
| If using qvasp in your research, please cite the paper: [1] W.Yi,G.Tang, et al.qvasp:A Flexible|
| Toolkit for VASP Users in Materials Simulations, Comput. Phys. Commun., 2020, 257, 107535 |
+================================================================================================+