Differences

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--- howto:troubleshooting [2020/04/20 08:48] – [Incorrect initial geometry] Xavier Gonze
+++ howto:troubleshooting [2021/01/25 11:28] – Xavier Gonze
@@ Line 3: / Line 3: @@
 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.
-Many other tips might be found on the forum, or in the standard ABINIT documentation.
+Many other tips might be found on the [[https://forum.abinit.org|forum]], or in the [[https://docs.abinit.org|standard ABINIT documentation]].
+==== Configure problems ====
+    config.status: error: cannot find input file: `tests/Makefile.in'
+This problem might come from the unpacking of the tar.gz. It was reported that using the Krusader file manager does not unpack correctly the tar.gz, so some files are missing. A manual unpack (tar -xvf ...) should solve the problem.
+    configure script won't accept hostnames containing a hyphen
+Also apparently an error due to incorrect unpacking of the tar.gz .
@@ Line 12: / Line 25: @@
 ==== 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:
 <file>
@@ Line 22: / Line 35: @@
 </file>
-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 do not see such error message at the end of the log file, the error message might be found alternatively in an "error" file, depending on the command that you used to launch ABINIT.
-Error messages might be found alternatively in an "error" file, depending on the command that you used to launch ABINIT.
 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
 <file>
@@ Line 32: / Line 42: @@
 </file>
-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 neither in batch) to ease the understanding of what is happening.
+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 ====
@@ Line 40: / Line 54: @@
 Here is a check list :
-  * Check that the units are correct for your cell parameters and atomic positions. ABINIT uses atomic unit by default, but can use several other units if specified by the user, see https://docs.abinit.org/guide/abinit/#parameters.
+  * Check that the **units** are correct for your cell parameters and atomic positions. __ABINIT uses atomic unit by default__, but can use several other units if specified by the user, see [[https://docs.abinit.org/guide/abinit/#parameters|ABINIT input parameters]].
-  * Check that the number of atoms https://docs.abinit.org/variables/basic/#natom is coherent with your list of coordinates, https://docs.abinit.org/variables/basic/#xred or https://docs.abinit.org/variables/basic/#xcart. ABINIT reads only the coordinates of https://docs.abinit.org/variables/basic/#natom nuclei, **and ignore others**.
+  * Check that the [[https://docs.abinit.org/variables/basic/#typat|typat]] atom types are correct with respect to [[https://docs.abinit.org/variables/basic/#xred|xred]] or [[https://docs.abinit.org/variables/basic/#xcart|xcart]]
+  * Check that the **number of atoms** [[https://docs.abinit.org/variables/basic/#natom|natom]] is coherent with your list of coordinates, [[https://docs.abinit.org/variables/basic/#xred|xred]] or [[https://docs.abinit.org/variables/basic/#xcart|xcart]]. __ABINIT reads only the coordinates of [[https://docs.abinit.org/variables/basic/#natom|natom]] nuclei, and **ignore others**__.
+  * Relax first the atomic positions **at fixed primitive vectors** before optimizing the cell. Explicitly, use a first datadet with [[https://docs.abinit.org/variables/rlx/#optcell|optcell]] = 0, then a second dataset with non-zero [[https://docs.abinit.org/variables/rlx/#optcell|optcell]], in which you tell ABINIT to read optimized atomic positions using [[https://docs.abinit.org/variables/rlx/#getxred|getxred]] or [[https://docs.abinit.org/variables/rlx/#getxcart|getxcart]]. In this second dataset, do not forget to use[[https://docs.abinit.org/variables/rlx/#dilatmx|dilatmx]] bigger than 1 if you expect the volume of the cell to increase during the optimization. Possibly after the atomic position relaxation, make a run with [[https://docs.abinit.org/variables/rlx/#chkdilatmx|chkdilatmx]]=0, then a third run with [[https://docs.abinit.org/variables/rlx/#dilatmx|dilatmx]]=1. See the additional suggestions in the documentation of [[https://docs.abinit.org/variables/rlx/#optcell|optcell]] .
+  * ABINIT can read VASP POSCAR external files containing unit cell parameters and atomic positions. See the input variable [[https://docs.abinit.org/variables/basic/#structure|structure]]. This might help in setting the geometry correctly.
+  * Try to visualize your primitive cell. There are numerous possibilities, using Abipy, VESTA, XCrysDen (to be documented).
+==== SCF cycle does not converge ====
+The default algorithms for SCF (see input variable iscf) are an excellent compromise between speed and robustness (see e.g.
+==== Geometry optimization does not converge ====
+(to be filled)
 ==== ABINIT delivers strange results ====