howto:vasp
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howto:vasp [2018/06/28 14:01] alopis |
howto:vasp [2024/08/12 17:12] (current) alopis |
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| + | ====P4vasp==== | ||
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| Please also see P4vasp for postprocessing etc. | Please also see P4vasp for postprocessing etc. | ||
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| ====VASP==== | ====VASP==== | ||
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| + | **NOTE:** The CHPC does **NOT** hold a license for VASP and the software is only accessible to those who have a valid license of their own. | ||
| You need to ensure that the relevant VASP files are in the directory were you wish to submit your job from. | You need to ensure that the relevant VASP files are in the directory were you wish to submit your job from. | ||
| - | Run **qvasp_5.3** or **qvasp_5.4.1** for example in order to generate a PBS script and submit a job to the cluster. | + | Run **qvasp_5.3** or **qvasp_5.4.1** |
| Examples of the script are provided below: | Examples of the script are provided below: | ||
| - | Examples of input required for these scripts are provided below. | + | **Note**, please first include this **module load** - even better if your add this line to your .bashrc, then the Easy Scripts should be visible and available: |
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| + | module load chpc/ | ||
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| + | Examples of input required for these scripts are provided below. | ||
| EXAMPLE1 | EXAMPLE1 | ||
/app/dokuwiki/data/attic/howto/vasp.1530187284.txt.gz · Last modified: 2021/12/09 16:42 (external edit)
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