1 Software Introduction

DS-PAW is a first-principles density functional computation program within the Device Studio platform, using plane waves as the basis set and employing the projected augmented wave (PAW) method to construct pseudopotentials. This program can be widely applied in the field of materials science to conduct computational research on materials such as metals, semiconductors, insulators, surfaces, magnetic, non-magnetic, and lithium-ion battery materials; Can accurately predict the electronic distribution of materials; capable of performing calculations such as atomic geometric structure optimization and other functions. This program is stable in performance and has undergone internal testing on millions of cases on Intel and domestic Huawei chips, including various functions and parallel efficiency.

1.1 Command Description

List command list

-lic
-info
-example
-ipp
-mpi
-mpiargs
-pob

detail command description

*Command Name: -lic

*Usage: -lic is used to generate a serial number. Execute the command DS-PAW -lic in the DS-PAW installation directory to obtain the LicenseNumber.txt file, which is used for license application.

*Command Name: -info

*Usage: -info is used to view software copyright information, execute command: DS-PAW -info

*Command Name: -example

*Usage: -example is used to quickly perform a single calculation, which can check if DS-PAW is installed correctly. Execute the command: DS-PAW -example

*Command Name: -ipp

*Usage: -ipp is used to view the DS-PAW pseudopotential data information, including the cutoff energy, valence electron number, etc. Execute the command: DS-PAW -ipp

*Command Name: -mpi xxx

*Usage: -mpi is used to specify the location of the mpi execution program, such as: -mpi mpirun

*Command Name: -mpiargs xxx

*Usage: -mpiargs is used to specify MPI runtime arguments, such as -mpiargs "-np 16"

*Command Name: -pob

*Usage: -pob is used to reasonably allocate the number of cores for parallel computing to speed up the run, short for parallel over band, and can be added to the submission command. DS-PAW cannot enable pob in some functional calculations, and will issue a warning and turn off pob in this case

1.2 run program running

submit command to submit execution

Set environment variables:

export PATH={DS-PAW INSTALLPATH}/bin:$PATH

Serial execution:

DS-PAW input.in

Parallel execution:

DS-PAW -mpi mpirun -mpiargs "-np 16" input.in -pob

Submit the script to run

If using a queuing system (such as PBS, Slurm, etc.) to submit tasks, as long as the corresponding .pbs or .slurm scripts are configured, you can submit tasks using qsub xx.pbs or sbatch xx.slurm.