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Relaxation

[relaxation]
use_aims_relax = True
method = trm
fmax = 1e-3
relax_unit_cell = full

[relaxation.1]
basis = light


[relaxation.2]
basis = intermediate

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.
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[relaxation.n]
basis = really_tight

Sections#

[relaxation]#

Sections to do relaxation of structures. This is a general definition for various step

use_aims_relax#

bool: True if you want to use the aims relaxation instead of the one defined in the relaxation portion of the documentation. For this documentation we will only show keywords if this is true. If this is false then use the keywords you'd normally use for a relaxation

basis#

str: keyword for the basis set to use for the relaxation step

method#

str: Relaxation method used for the calculation

fmax#

float: Maximum residual force before ending the relaxation

relax_unit_cell#

str: How to relax the unit cell within FHI-aims either full, fixed_angles or none

[relaxation.1]#

The first step of the relaxation. Only define parameters that are different from default parameters

[relaxation.2]#

The second step of the relaxation (parameters same as the first step)

[relaxation.n]#

The nth step of the relaxation