Features

qvasp is a high-throughput material design software based on Fotran and Bash programming language with the aim of setting up, steering, and analyzing first principle simulations. The qvasp has been constructed with a number of “design goals” that make it:

• Easy to use:

  qvasp provide command-line help document, the basic command is “qvasp -catchcat” to realize the funtion of “catch cat”. qvasp can fastly prepare the inputfiles for first principle simulations, and provide effective toolkit to postprocessing the raw data of first principle simulations.

• Flexible:

  qvasp provide the source codes in the packages, therefore, the users can modified the raw code to match their calculated systems.

• Customizable:

  qvasp provide a interfaces for users to customized their own code， such as vaspkit, then the users can use “qvasp -vaspkit” to call for “vaspkit”. The users can also packaging their customized qvasp code using “tar -zcPvf qvasp-vxx”, and install it on other Linux system.

Functions

INCAR files

Command	Function
qvasp -relax	Generating INCAR for structure optimization
qvasp -ts	Generating INCAR for trasition state search
qvasp -scf	Generating INCAR for self consistent calculation
qvasp -elf	Generating INCAR for electron localization funtion calculation
qvasp -wk	Generating INCAR for work fuction calculation
qvasp -band	Generating INCAR for energy band calculation
qvasp -dos	Generating INCAR for density of states calculation
qvasp -bader	Generating INCAR for Bader charge calculation
qvasp -hse	Generating INCAR for electronic structure using HSE06 functional
qvasp -md	Generating INCAR for molecular dynamics simulation
qvasp -elastic	Generating INCAR for elastic constants calculation
qvasp -partchg	Generating INCAR for partical charge calculation
qvasp -freq	Generating INCAR for molecule frequency calculation
qvasp -optics	Generating INCAR for optics property calculation
qvasp -phonon	Generating INCAR for phonon spectrum calculation

Note

users can customize the INCAR in $qvasppath/exefile/INCAR/, eg., the INCAR is merged by the “INCAR-base” and “INCAR-relax” using command of “qvasp -relax”.

POSCAR files

Command	Function
qvasp -fix	Fixing atomic position for surface model (POSCAR)
qvasp -it	Inserting points for trasition state search (method1)
qvasp -it2	Inserting points for trasition state cal.(method2)
qvasp -sc	Creating supercell for POSCAR
qvasp -zc	Correcting imaginary frequency for molecule frequency calculation
qvasp -c2p	Transfering format of cif file to POSCAR
qvasp -c2p2	Transfering format of cif file to POSCAR(Materials Studio)

Note

qvasp -zc is only used to correcte the imaginary frequency in molecule or surface-adsorbing molecule systems. qvasp -c2p2 is used in the case that user dope atoms in the Materials Studio, and export the cif files.

KPOINTS files

Command	Function
qvasp -k density	Creating KPOINTS in format of “Auto mesh”
qvasp -kline	Creating KPOINTS in format of “Line mode”
qvasp -3k density	Creating KPOINTS for 3D materials
qvasp -3dkpoints	Creating KPOINTS for 3D energy band calculations

Note

In “qvasp -k density”, the deflaut density is 0.03 2*PI/Angstrom. qvasp -kline requires the pymatgen and python.

POTCAR files

Command	Function
qvasp -pw91 ELE_Name	Creating POTCAR from PAW_GGA_W91
qvasp -pbe ELE_Name	Creating POTCAR from PAW_GGA_PBE
qvasp -lda ELE_Name	Creating POTCAR from PAW_LDA
qvasp -cp	Checking the type of the POTCAR

Note

Userss should supplement the folder of exefile/POTCAR/paw_pbe before use. “qvasp -pbe C H.75” means to create POTCAR via merging the “exefile/POTCAR/paw_pbe/C/POTCAR” and “”exefile/POTCAR/paw_pbe/H.75/POTCAR””.

Toolkits

Command	Function
qvasp -e	Printing energy of enthalpy from OUTCAR
qvasp -p2c	Transfering POSCAR to .cif ( is the folder name)
qvasp -wkd	Obtaining work function and electrostatic potential(vline.dat)
qvasp -bandd	Obtaining Bands structure (band.dat)
qvasp -dosd	Obtaining density of states (DOS[0-9]*.dat)
qvasp -ldos 1 2	Obtaining LDOS by summation of the DOS1.dat and DOS2.dat
qvasp -mde	Obtaining total energy from molecule dynamics simulation
qvasp -mdm	Obtaining magnetic moment from molecule dynamic simulation
qvasp -elasticd	Obtaining elastic constants in mechanical calculation
qvasp -findsym	Finding the symmetry of POSCAR
qvasp -zpe	Obtaining the zero point energy from frequency calculation
qvasp -opticsd	Obtaining the absorption spectrum along lattice direction
qvasp -findcell	Obtaining the the primitive cell from CONTCAR
qvasp -nanotube POS1	Rolling 2D materials or nanosheet to nanotube (nanoroll)
qvasp -out2arc	Obtaining trajectory file from OUTCAR (out.arc)
qvasp -gauss	Transfering OUTCAR to Gauss.log
qvasp -scissorb	Correcting energy band via scissor operator
qvasp -scissord	Correcting the density of states via scissor operator
qvasp -sw POS1	Switch (a,b,c) axis for POSCAR
qvasp -as POS1	Analysis the adsorption sites for 2D materials or surface
qvasp -hej POS1 POS2	Constructing heterojunction from POSCAR1 and POSCAR2
qvasp -3dband	Obtaining 3D band for 2D materisls (eg., Dirac cone)
qvasp -cls POSCAR	Cleaving surface from POSCAR
qvasp -mos POSCAR	Constructing Moire superlattice for POSCAR
qvasp -orthcell	Constructing orthogonalize_cell from POSCAR
qvasp -redlat	Redefine lattice vectors of POSCAR
qvasp -clean	Clean output files except INCAR,KPOINTS,POSCAR,POTCAR,vdw…

Note

“qvasp -as POS1” require the vacuum layer along z direction.

Customizable Tools

Command	Function
qvasp -vaspkit	Calling VASPKIT,ref:Comput. Phys. Commun., 2021, 267: 108033
qvasp -atomkit	Calling atomkit, ref: https://vaspkit.com/atomkit.html
qvasp -baderd	Obtaining Bader charge information
qvasp -post_VASP	Call post_VASP toolkit
qvasp -den2vasp	Trasfer density file (CASTEP) to CHGCAR (VASP)
qvasp -res2vasp	Transfer fomat of “*.res” to POSCAR(Chaoyu He)

If use qvasp in your work, please cite:

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