root / examples / Vasp / README
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| 1 | 1 | pfleura2 | As VASP can perform NEB calculations, Path can use it in two ways: Serial or Parallel. |
|---|---|---|---|
| 2 | 1 | pfleura2 | |
| 3 | 1 | pfleura2 | ** Serial |
| 4 | 1 | pfleura2 | In the Serial mode, Path uses Vasp to compute the energy and forces of each image separately (as it does for Gaussian for example). |
| 5 | 1 | pfleura2 | Therefore, the INCAR file should not contain any references to the number of images (no IMAGES command!). |
| 6 | 1 | pfleura2 | |
| 7 | 1 | pfleura2 | ** Parallel |
| 8 | 1 | pfleura2 | In the Parallel mode, Path uses VASP to compute at once the energies and forces for all the images (as VASP does for a NEB calculation). |
| 9 | 1 | pfleura2 | Therefore, the INCAR file MUST contain the IMAGES command. |
| 10 | 1 | pfleura2 | More, the directories 00, 01, ... should exist. |
| 11 | 1 | pfleura2 | |
| 12 | 1 | pfleura2 | ************* Home or Scracth ? ******* |
| 13 | 1 | pfleura2 | On our local cluster, it is adviced to perform the calculations on the /scratch directory that is local rather than on the /home that is mounted |
| 14 | 1 | pfleura2 | via NFS and is thus slow. |
| 15 | 1 | pfleura2 | However, when doing so, we sometimes had troubles with VASP, and discovered that all files should be copied on the /scratch of all machines. |
| 16 | 1 | pfleura2 | Therefore, the scripts are a bit tricky. |
| 17 | 1 | pfleura2 | In case your computer center is similar to ours, we provide 2 SGE scripts: |
| 18 | 1 | pfleura2 | run_Path_SGE_home: performs the VASP calculations in the /home directory |
| 19 | 1 | pfleura2 | run_Path_SGE_scratch: creates the directories, copies the files and performs the VASP calculations in the local /scratch directories. |
| 20 | 1 | pfleura2 |