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Update bulk_gaas README file
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Hokkagbaz committed Dec 12, 2023
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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

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