Difference between revisions of "Siesta"
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{|<!--CONFIGURATION: REQUIRED--> | {|<!--CONFIGURATION: REQUIRED--> | ||
|{{#vardefine:app|siesta}} | |{{#vardefine:app|siesta}} | ||
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<!--CONFIGURATION: OPTIONAL (|1}} means it's ON)--> | <!--CONFIGURATION: OPTIONAL (|1}} means it's ON)--> | ||
|{{#vardefine:conf|}} <!--CONFIGURATION--> | |{{#vardefine:conf|}} <!--CONFIGURATION--> | ||
| − | |{{#vardefine:exe|}} <!--ADDITIONAL INFO--> | + | |{{#vardefine:exe|1}} <!--ADDITIONAL INFO--> |
|{{#vardefine:pbs|}} <!--PBS SCRIPTS--> | |{{#vardefine:pbs|}} <!--PBS SCRIPTS--> | ||
|{{#vardefine:policy|}} <!--POLICY--> | |{{#vardefine:policy|}} <!--POLICY--> | ||
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==Required Modules== | ==Required Modules== | ||
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===Parallel (MPI)=== | ===Parallel (MPI)=== | ||
* intel | * intel | ||
* openmpi | * openmpi | ||
| + | * netcdf (optional: See NetCDF support below) | ||
* {{#var:app}} | * {{#var:app}} | ||
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==System Variables== | ==System Variables== | ||
| − | * HPC_{{# | + | * HPC_{{uc:{{#var:app}}}}_DIR |
| + | * HPC_{{uc:{{#var:app}}}}_BIN | ||
<!--Configuration--> | <!--Configuration--> | ||
{{#if: {{#var: conf}}|==Configuration== | {{#if: {{#var: conf}}|==Configuration== | ||
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<!--Run--> | <!--Run--> | ||
{{#if: {{#var: exe}}|==Additional Information== | {{#if: {{#var: exe}}|==Additional Information== | ||
| − | + | ===NetCDF Support=== | |
| + | A siesta binary with NETCDF support has been built as well and may be accessed as ''siesta-netcdf''. In addition to the modules listed above, you will also need to load the '''netcdf''' module to use the version with netcdf support. | ||
|}} | |}} | ||
<!--PBS scripts--> | <!--PBS scripts--> | ||
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<!--Citation--> | <!--Citation--> | ||
{{#if: {{#var: citation}}|==Citation== | {{#if: {{#var: citation}}|==Citation== | ||
| − | If you publish research that uses {{#var:app}} you | + | If you publish research that uses {{#var:app}} you must cite it as follows:<br/> |
J. Phys. Cond. Matt. 14, 2745 (2002)) | J. Phys. Cond. Matt. 14, 2745 (2002)) | ||
|}} | |}} | ||
Latest revision as of 13:54, 6 June 2022
Description
SIESTA is both a method and its computer program implementation, to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. SIESTA's efficiency stems from the use of strictly localized basis sets and from the implementation of linear-scaling algorithms which can be applied to suitable systems. A very important feature of the code is that its accuracy and cost can be tuned in a wide range, from quick exploratory calculations to highly accurate simulations matching the quality of other approaches, such as plane-wave and all-electron methods.
The possibility of treating large systems with some first-principles electronic-structure methods has opened up new opportunities in many disciplines. The SIESTA program is distributed freely to academics and has become quite popular, being increasingly used by researchers in geosciences, biology, and engineering (apart from those in its natural habitat of materials physics and chemistry). Currently there are several thousand users all over the world, and the paper describing the method (J. Phys. Cond. Matt. 14, 2745 (2002)) has had more than 3000 citations.
Required Modules
Parallel (MPI)
- intel
- openmpi
- netcdf (optional: See NetCDF support below)
- siesta
System Variables
- HPC_SIESTA_DIR
- HPC_SIESTA_BIN
Additional Information
NetCDF Support
A siesta binary with NETCDF support has been built as well and may be accessed as siesta-netcdf. In addition to the modules listed above, you will also need to load the netcdf module to use the version with netcdf support.
Citation
If you publish research that uses siesta you must cite it as follows:
J. Phys. Cond. Matt. 14, 2745 (2002))