/*******************************************************************************/
/
/ These are the examples of ABACUS program.
/
/*******************************************************************************/

These are the simpleset example of SDFT

- pw_Si2:
 
Using mix stochastic-deterministic DFT (MDFT) to calculate the total 
energy of Silicon(diamond) at the temperature of 0.6 Ry.

Note:
(1) Three input files are required in this calculation: 
INPUT(control parameters)
STRU(structures) 
KPT(k points, here we use 8 points with symmetry open)

(2) This is a self-consistent calculations (default) with plane wave basis (default).
(3) The pseudopotential file is also needed, which appears in STRU file.

Run the program(if permitted, otherwise please use a script to submit the job)
$ABACUS-path/ABACUS.fp_mpi-v1.0.1

Finish! Then you can see running_scf.log in OUT.ABACUS.
If you are not familiar with the parameters in INPUT, 
please check in OUT.ABACUS/INPUT.

- pw_md_Al:

Using stochastic DFT to simulate 16-atom 2.7 g/cc Aluminum at the temperature of 100 eV.

Note:
(1) Three input files are required in this calculation: 
INPUT(control parameters)
STRU(structures) 
KPT(k points, here we use Gamma point.)

(2) This is a molecular-dynamics calculations (default) with plane wave basis (default).
(3) The pseudopotential file is also needed, which appears in STRU file.

Run the program(if permitted, otherwise please use a script to submit the job)
$ABACUS-path/ABACUS.fp_mpi-v1.0.1

Finish! Then you can see running_scf.log in OUT.ABACUS.
If you are not familiar with the parameters in INPUT, 
please check in OUT.ABACUS/INPUT.