Overview
qvasp aims at providing a powerful and user-friendly interface to perform high throughput analysis of various material properties from the raw calculated data using the widely-used VASP code. The program can also constructe various materials models.
> 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 |
+================================================================================================+