howto:troubleshooting
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howto:troubleshooting [2020/04/20 08:47] – [Incorrect initial geometry] Xavier Gonze | howto:troubleshooting [2020/08/31 06:45] – [Incorrect initial geometry] Xavier Gonze | ||
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Something going wrong ? Better to realize this than to think everything is OK ... | Something going wrong ? Better to realize this than to think everything is OK ... | ||
- | In this page, the user will find tips to fix several problems with ABINIT. | + | In this page, the user will find tips to fix several problems with ABINIT. |
- | Many other tips might be found on the forum, or in the standard ABINIT documentation. | + | |
+ | Many other tips might be found on the [[https:// | ||
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==== ABINIT stops without finishing its tasks ==== | ==== ABINIT stops without finishing its tasks ==== | ||
- | Make sure you get and read the error messages. They are usually written at the end of the log file, and might look like: | + | Make sure you **get and read the error messages**. They are usually written at the end of the log file, and look like: |
< | < | ||
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</ | </ | ||
- | Sometimes, the error message | + | If you do not see such error message |
- | + | ||
- | Error messages | + | |
Also, if you are running in batch, the behaviour might be different, and error messages might end up in another file than the log file. | Also, if you are running in batch, the behaviour might be different, and error messages might end up in another file than the log file. | ||
- | |||
If you run in parallel, the error messages might have been written in still another, separate file, entitled | If you run in parallel, the error messages might have been written in still another, separate file, entitled | ||
< | < | ||
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</ | </ | ||
- | If ABINIT stops quickly, consider to **run in sequential interactively** (not parallel in batch) to ease the understanding of what is happening. | + | If ABINIT stops quickly, consider to **run in sequential, interactively** (not in parallel |
+ | |||
+ | Sometimes, the error message is prepared by another message giving preliminary information. Please, be sure to have identified the relevant information in the log file. | ||
+ | |||
+ | If you think to have obtained all information that ABINIT was supposed to give you, try to identify whether ABINIT stops because of geometry optimization problem or SCF problem. In the first case, your input geometry is perhaps crazy. Anyhow, see the next items in this troubleshooting page. | ||
==== Incorrect initial geometry ==== | ==== Incorrect initial geometry ==== | ||
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Here is a check list : | Here is a check list : | ||
- | * Check that the units are correct for your cell parameters and atomic positions. | + | * Check that the **units** are correct for your cell parameters and atomic positions. |
- | ABINIT | + | * Check that the [[https:// |
- | | + | * Check that the **number of atoms** [[https:// |
- | * Check that the number of atoms https:// | + | * Relax first the atomic positions **at fixed primitive vectors** before optimizing the cell. Explicitly, use a first datadet with [[https:// |
- | | + | * ABINIT can read VASP POSCAR external files containing unit cell parameters and atomic positions. See the input variable [[https:// |
- | ABINIT | + | * Try to visualize your primitive cell. There are numerous possibilities, |
+ | |||
+ | |||
+ | ==== SCF cycle does not converge ==== | ||
+ | |||
+ | (to be filled) | ||
+ | |||
+ | ==== Geometry optimization does not converge ==== | ||
+ | (to be filled) | ||
==== ABINIT delivers strange results ==== | ==== ABINIT delivers strange results ==== |
howto/troubleshooting.txt · Last modified: 2021/07/12 15:28 by Jean-Michel Beuken