# Format of slhmc.prop¶

Executing `slhmc --template`

outputs the template of `slhmc.prop`

.

A Line that initial character is # or ! is dealt with as a comment.

- restart
- default:
1

Start force field generation from the beginning in case of 0. Read the information of

`slhmc.restart`

and other files in the folder to resume the force field generation in case of 1.

- initialTrain
- default:
200

Specify the number of steps at performing first-principles molecular dynamics calculations from the initial structure. The initial neural network force field is generated based on these structures. In case of 0, the force field file

`ffield.sannp`

in the folder is used as the initial force field.

- refreshTrain
- default:
1

Specify using previous training data in the folder (0) or making another one from the beginning (1) when executing new (setting as

`restart 0`

).

- acceptedOnly
- default:
0

Specify using only accepted structures in Monte Carlo method (1) or all of those including abandoned ones (0) for training data of neural network.

- nnpDumpAll
- default:
0

Specify whether files such as atomic coordinates are output for all steps (1) or at the first and final step (0) at first-principles molecular dynamics calculation using neural network force field.

- nnpSteps
- default:
10

Specify the number of (initial) steps of molecular dynamics calculations using a neural network force field.

- nnpStepsAuto
- default:
1

Specify automatically changing the number of steps of molecular dynamics calculations using a neural network force field (1) or fixing it (0).

- nnpStepsMax
- default:
2000

Specify the upper limit of the number of steps of molecular dynamics calculations using a neural network force field.

- nnpStepUp
- default:
0.20

Increase the number of steps of molecular dynamics calculations using a neural network force field if the accept rate becomes larger than this value.

- nnpStepDown
- default:
0.05

Decrease the number of steps of molecular dynamics calculations using a neural network force field if the accept rate becomes smaller than this value.

- dftSteps
- default:
100

Specify the number of Monte Carlo steps (= the number of first-principles calculations performed) until relearning the neural network.

- trainSteps
- default:
50

Specify the number of relearning a neural network. The execution is terminated after the specified number of relearning.

- timeStep
- default:
0.25

Specify the time interval (fs) of molecular dynamics calculations using a neural network force field and first-principles molecular dynamics calculations for creating an initial neural network force field.

- temperature
- default:
300.0

Specify the temperature (K) for Metropolis method.

- nphMethod
- default:
asNptMC

Setting about cell deformation during the SLHMC process. Specify “none” to not perform deformation and keep the cell of initial structure. Specify “apriori” to deform cell using NPH before the molecular dynamics calculation by neural network force field. Specify “asNptMC” to perform NPH molecular dynamics calculation by neural network force field.

Specifying

`aprioriNPH 1`

is the same setting as`nphMethod apriori`

.

- nphBoxType
- default:
tri

Setting constraints for cell deformation.

iso

Allow isotropic deformation

aniso

Allow stretching along the x, y, and z axes

tri

Allow arbitrary deformation

xy-isoyz-isoxz-isoAllow stretching at the same ratio along the two axes

xy-anisoyz-anisoxz-anisoAllow stretching along the two axes

xyyzxzAllow arbitrary deformation within a plane containing the two axes

xyzAllow stretching along one axis

- nphPressure
- default:
1.0

Specify the pressure (bar) while cell deformation.

- nphPresDamp
- default:
250.0

Specify the pressure damping time constant (fs) for cell deformation.

- endProperty
Subsequent file contents are treated as comments.