Using Opt(MS+rVV10) Functional in VASP 5.4.4

Follow these steps to set up and run the Opt(MS+rVV10) functional in VASP 5.4.4:

Steps

1. Create a new copy of the VASP source files Make a copy of the VASP source code in a new folder to keep the original code intact.

2. Modify the metagga.F file Navigate to the src directory in the copied folder. Open the metagga.F file.

3. Locate and update the following code lines

Find these lines:

MSX_RKAPPA = 0.504_q
MSX_CFC = 0.14601_q
MSX_CFE = 0.14601_q

Modify them to:

MSX_RKAPPA = 0.2501_q
MSX_CFC = 0.3916_q
MSX_CFE = 0.9104_q

Recompile VASP After editing the metagga.F file, recompile the VASP code to apply the changes.

4. Set BPRARAM and METAGGA tag in the INCAR file Before running your job, add the following line in your INCAR file:

METAGGA = MS2
LUSE_VDW = True
BPRARAM = 26.26

5. Submit the job Once everything is set up, submit your VASP job as usual.

Please see the INCAR attached in this repository for the important INCAR tags

Using Opt(MS+rVV10) Functional in VASP 6.3.1

Follow these steps to set up and run the Opt(MS+rVV10) functional in VASP 6.3.1:

1. Create a New Copy of the VASP Source Files:

Duplicate the VASP source code into a new folder to preserve the integrity of the original files. Copy the Patch File:

2. Move the optms_rvv10.patch file from the repository to the src directory of your VASP source code. Apply the Patch:

3. Apply the patch to modify the metagga.F file by running the following command:

patch metagga.F < optms_rvv10.patch

4. Set BPRARAM and METAGGA tag in the INCAR File:

Before running the job, include the following line in your INCAR file to set the required parameter:

METAGGA = MS2
LUSE_VDW = True
BPRARAM = 26.26

5. Submit the Job:

After setup, submit your VASP job as usual.

This process ensures that the Opt(MS+rVV10) functional is properly configured for your simulations.

Please see the INCAR attached in this repository for the important INCAR tags