example of quantum espresso input file of graphene
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following tutorial it is shown how to calculate electronic structure of graphene with PWSCF code included in the QUANTUM ESPRESSO package installed on CRESCO.
The details on keywords are found in the QUANTUM ESPRESSO web-page at package-specific documentation and pw.x input file description.
You can check the best suited queue and scratch directory from the Cresco website. E.g., here the information for cresco4 cluster.
More information about how to use the QUANTUM ESPRESSO package on CRESCO can be found at this page.
Variable Cell Relax and Relax
1) Build up the graphene structure with your preferred atomistic model editor. Make note of the unit cell parameters and atomic coordinates.
2) Make a relax of the unit cell and atomic coordinates at the same time with a variable cell relax (vc-relax). Create your pwscf input file graphene.pbe.vc-relax.in as follows:
The details on keywords are found in the QUANTUM ESPRESSO web-page at package-specific documentation and pw.x input file description.
You can check the best suited queue and scratch directory from the Cresco website. E.g., here the information for cresco4 cluster.
More information about how to use the QUANTUM ESPRESSO package on CRESCO can be found at this page.
Variable Cell Relax and Relax
1) Build up the graphene structure with your preferred atomistic model editor. Make note of the unit cell parameters and atomic coordinates.
2) Make a relax of the unit cell and atomic coordinates at the same time with a variable cell relax (vc-relax). Create your pwscf input file graphene.pbe.vc-relax.in as follows:
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