From a7d0321f6f13a46328c422dd9d40e84280938511 Mon Sep 17 00:00:00 2001 From: Weine Olovsson Date: Wed, 10 Apr 2024 23:29:25 +0200 Subject: [PATCH] Update more.md --- content/more.md | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/content/more.md b/content/more.md index 36ef023..b2531b9 100644 --- a/content/more.md +++ b/content/more.md @@ -14,8 +14,8 @@ Note that the hands-on sessions in this workshop are **not** suitable for heavie ### Select material for study -You might start from a system of your choice and perform a similar analysis as for the examples presented in this workshop and at the VASP wiki. An idea might be to search for the material at the [Crystallography Open Database](https://www.crystallography.net/cod/) and transform the .cif file to POSCAR, e.g. using cif2cell +You might start from a system of your choice and perform a similar analysis as for the examples presented in this workshop and at the VASP wiki. An idea might be to search for the material at the [Crystallography Open Database](https://www.crystallography.net/cod/) and transform the .cif file to POSCAR, using cif2cell cif2cell filename.cif -p vasp -In the produced POSCAR file, it's also useful to add the species in a new 6th line (the correct ordering is printed in line 1), such that the file can be used for visualization in e.g. VESTA. +In the produced POSCAR file, it's useful to add the species in a new 6th line below the lattice vectors (the correct ordering is printed in the top line), so that it can readily be used for visualization with e.g. VESTA.