Setting Environment

Display Default Environment

Default environment can display by following command:

gvasp -l/--list

Initial environment is like this:

------------------------------------Configure Information---------------------------------
! ConfigDir:      /mnt/c/Users/hui_zhou/Desktop/packages/gvasp/gvasp
! INCAR-template: /mnt/c/Users/hui_zhou/Desktop/packages/gvasp/gvasp/INCAR
! UValue:         /mnt/c/Users/hui_zhou/Desktop/packages/gvasp/gvasp/UValue.yaml
! scheduler:      slurm
! PotDir:         /mnt/c/Users/hui_zhou/Desktop/packages/gvasp/gvasp/pot
! LogDir:         /mnt/c/Users/hui_zhou/Desktop/packages/gvasp/gvasp/logs
------------------------------------------------------------------------------------------

  • ConfigDir: represents the directory of INCAR (template), UValue.yaml and pot

  • scheduler: represents the job control system, now only support the slurm (but you can specify a .submit file in your parent-chain path, see here)

  • LogDir: represents the directory of logs

  • INCAR: INCAR template file of all GVasp submit tasks, default parameters, INCAR

  • UValue.yaml: define the UValue for elements, for example, UValue.yaml

  • pot: directory of the elements’ POTCAR (please prepare it by yourself)

The structure of pot is like this:

pot
├── PAW_LDA
├── PAW_PBE
├── PAW_PW91
├── USPP_LDA
├── USPP_PW91
└── vdw_kernel.bindat

Important

INCAR, UValue.yaml, pot should not be renamed

Modify Default Environment

If you don’t like the default environment setting, you can modify the environment by writing a config.json, the format of config.json is like this:

{
  "config_dir": "/your_directory_to_three_mentioned_files",
  "potdir": "/your_pot_directory",
  "logdir": "/your_logs_directory"
}

and run command:

gvasp config -f config.json

Then the environment will be reset, GVasp will auto search the INCAR and UValue.yaml under the config_dir.

User template

Now, user can defined their INCAR, UValue.yaml or submit.script template with the following steps:

  1. Named the INCAR, UValue.yaml or submit.script template as the *.incar, *.uvalue and *.submit files, respectively.

  2. Put them in your work directory or parent directory or parent’s parent directory and so on directories (defined as the parent-chain).

For example, if you want to submit a job in the /public1/home/sc81076/hzhou/M-CeO2/test directory, the INCAR, UValue.yaml and/or submit.script template put in these directories is allowed:

/public1/home/sc81076/hzhou/M-CeO2/test
/public1/home/sc81076/hzhou/M-CeO2
/public1/home/sc81076/hzhou/
/public1/home/sc81076/
/public1/home/
/public1/
/

After these two steps, the GVasp generate the inputs will apply your templates.

Note

If you have two or more templates in these directories at the same time, the GVasp will select the directory which is nearest to the work directory.