Generate VASP Inputs

GVasp can help user quick generate VASP inputs (INCAR, KPOINTS, POSCAR and POTCAR), just need to prepare a *.xsd file and run gvasp submit TASK [arguments].

The following arguments can be applied in all of the tasks, while other arguments will describe in corresponding sub-topic.

Argument	Description
-P/--potential	specify the potential
-V/--vdw	open the vdw-correction
-S/--sol	including the solvation effect
-G/--gamma	perform the Gamma-point calculation
-H/--hse	perform the HSE06 calculation
-SP/--static	perform the static calculation
-N/--nelect	perform charged system calculation

Detailed information about the mentioned arguments can see in opt task.

If one want to apply the magnetic calculations, the *.xsd file prepared by the following steps is needed (e.g., CeO₂-111-model).

1. Select atoms you want to specify the initial MAGMOM;

2. Modify the FormalSpin equal to the MAGMOM;

Note

In the current version, the *.xsd file can’t perform makeP1 operation first.

Contents:

• Optimization
• Charge Density
• Work Function
• Density of States
• Frequency
• Ab-initio Molecule Dynamics
• STM image Modeling
• Transition State Search