Fhi-aims manual

Additionally, change the basis sets to tight tier 1. If your system is very flexible e. After you finished the second step, you might run phonon calculations. In case you encounter small imaginary frequencies, especially small pockets around the Gamma-point, this typically just means you need to converge your geometry a little tighter.

Then, you might consider choosing:. If you investigate new systems, do not fix the symmetry. Set it to [1,1,0,0,0,1] to remove all forces on the unit cell in the z -direction. The mask keyword is a constraint that removes forces from the system. This can make your optimization significantly slower, especially for bulk structures.

Kokott et al. Journal of Open Source Software, 6 57 , Please begin with the "Preparation chapter" to get your hardware ready for FHI-aims! Happy computing! Skip to content. Basics of Running FHI-aims. The Objective This tutorial introduces the FHI-aims software package and the fundamentals of how to run DFT calculations for atoms, molecule and solids. On the technical side, the tutorial will introduce: FHI-aims input files geometry.

Many of the blocks in are similar to the relaxation. Skip to content. Star 1. Permalink main. Branches Tags. Could not load branches. Could not load tags. Preparing FHI-aims calculations Modifying the control. Raw Blame. Open with Desktop View raw View blame.