MONKHORST-PACK_NPOINTS#

Tags: Quantum Mechanics DFT Plane Wave DFT

Send number of points for a Monkhorst-Pack grid.

>MONKHORST-PACK_NPOINTS#

Send Monkhorst-Pack grid points

Datatype: MDI_INT
Quantity: 3
Format: The number of k-points to generate along each vector of the Brillouin zone, in ascending order of vector.

This command is typically expected for use with plane wave DFT engines. The driver sends the engine the number of k-points to generate on a Monkhorst-Pack grid. The engine then uses the k-points generated on this Monkhorst-Pack grid for all further simulations.

Examples#

Python

import mdi

# connect to the engine
mdi_engine = mdi.MDI_Accept_Communicator()

# send the number of k-points to generate on a Monkhorst-Pack grid
mdi.MDI_Send_Command(">MONKHORST-PACK_NPOINTS", mdi_engine)
mdi.MDI_Send([10, 10, 10], 3, mdi.MDI_INT, mdi_engine)

C++

#include "mdi.h"
#include <vector>

// connect to the engine
MDI_Comm mdi_engine = MDI_Accept_Communicator();

// send the number of k-points to generate on a Monkhorst-Pack grid
std::vector<int> npts = {10, 10, 10};

// send the number of k-points to generate on a Monkhorst-Pack grid
MDI_Send_Command(">MONKHORST-PACK_NPOINTS", mdi_engine);
MDI_Send(npts.data(), 3, MDI_INT, mdi_engine);          