From d694056bf8fa2a868be49c2d03485013a1d66bb1 Mon Sep 17 00:00:00 2001 From: Stefan Rost Date: Fri, 12 Apr 2019 17:47:09 +0200 Subject: [PATCH] Update howto.md - relaxation process --- docs/mkdocs/docs/howto.md | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/docs/mkdocs/docs/howto.md b/docs/mkdocs/docs/howto.md index fed40f29..99cad00d 100644 --- a/docs/mkdocs/docs/howto.md +++ b/docs/mkdocs/docs/howto.md @@ -11,7 +11,8 @@ Suppose, you have converged a charge density, e.g. of a 3 layer Cu film as descr * change ` force =F ` to ` force =T ` in the inp-file, for those atoms, which you want to relax. * change ` l_f=F ` to ` l_f=T ` in the inp-file, to allow the generation of Pulay-forces * edit the line ` relax 000 001 ` at the end of the inp-file to allow relaxations in specific directions (here, ` 000` means no relaxation of the first atom, ` 001 ` means only in z-direction for the second). -* then run a few iterations, until the program stops with ` GEO: new inp created !`. This will happen, if the forces of two subsequent iterations do not differ more than 0.00001 htr/a.u. (This parameter should not be changed to ensure good convergence of the forces. It can, however, in cases of emergency be changed by creating an "eps_force"-file, which contains a different convergence parameter.) +* then run a few iterations, until the program stops with ` Structual relaxation: new displacements generated`. This will happen, if the forces of two subsequent iterations do not differ more than 0.00001 htr/a.u. (This parameter should not be changed to ensure good convergence of the forces. It can, however, in cases of emergency be changed by creating an "eps_force"-file, which contains a different convergence parameter.) +* now the new forces and the displacement is saved in the file `relax.xml`. When starting fleur for another time this file is included in the `inp.xml` and will be used for the new positions of the atoms. When this is finished, you will notice that you have two new files in your working directory: -- 2.24.1