From 22e90695bcb7e21fef7b71ca226b0025a56eacbc Mon Sep 17 00:00:00 2001 From: Hokkagbaz <67201639+Hokkagbaz@users.noreply.github.com> Date: Tue, 12 Dec 2023 11:56:23 +0300 Subject: [PATCH] Update bulk_gaas README file --- examples/Bulk-GaAs-noCIF/README.md | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/examples/Bulk-GaAs-noCIF/README.md b/examples/Bulk-GaAs-noCIF/README.md index b28e616..f023096 100644 --- a/examples/Bulk-GaAs-noCIF/README.md +++ b/examples/Bulk-GaAs-noCIF/README.md @@ -5,6 +5,12 @@ Ground, DOS and Band calculations of Bulk GaAs. PW with 300 eV cutoff, 2.5 kpoint per Angstrom k-point density. The important thing is that the positions are given with Atom object. To run the calculation with MPI on 4 cores please execute the following command in this folder. mpirun -np 4 gpawsolve.py -i bulk_gaas.py + +or + + gpaw -P4 python ~/path-to-gpawtools/gpawsolve.py -- -i bulk_gaas.py + +Here, ~/path-to-gpawtools shows a full path your gpaw-tools folder. When you use Atoms object inside configuration file, please note that you must add