The FHI-aims Interface
Introduction
This interface supports energy and gradient evaluations with the FHI-aims electronic structure package (2014 version).
** It is necessary for the user to setup the control.in file with options for hamiltonian, basis, grid, etc. **
Command Line Arguments
| Argument |
Argument type |
Mandatory |
Default |
To specify |
| list_option |
Boolean
|
no |
medium |
Output level: none, medium, full, debug |
| unique_listing |
Boolean
|
no |
no |
Number the output (.out.n) files so they are not overwritten |
| charge |
integer |
no |
0 |
total charge |
| jobname |
string |
no |
fhi |
name to use as root for file names |
| executable |
string |
no |
aims.x |
path or alias to the FHI-aims executable |
| restart |
Boolean
|
no |
no |
Restart calculation (from a wavefunction file) |
| ghost_species |
string |
no |
default |
Define a chemical species for each ghost atomic grids should be placed on to prevent energy singularities |
| ghost_cutoff |
integer |
no |
7 |
Define distance cutoff between QM and MM atoms to which ghost atomic grids need to be applied |
| initial_moment_species |
string |
no |
undefined |
Define a chemical species that should have an initial magnetic moment |
| initial_moment |
integer |
no |
0 |
Define the initial magnetic moment for the pre-defined species |
Directly linking FHI-aims into ChemShell
FHI-aims 2014 can be directly linked into ChemShell as a library. This may be essential
for parallel execution, depending on the platform you are running on. For this FHI-aims
should be compiled passing make libaims as a compilation argument.
When ChemShell is compiled, --with-aims=[path] should be added as an argument
to configure.
Parallel execution of FHI-aims via the directly-linked interface is supported in
MPI builds of ChemShell. Task-farming parallel calculations is not yet tested.
Additional Note for Scalapack builds: It is necessary to comment out BLACS_Exit(1) from Line ~5689 of scalapack_wrapper.f90 in the FHI-aims source code, as well as remove the tag associated with $(SCALAPACK_STUBS) from the libaims component of the FHI-aims Makefile. Without these changes the Scalapack version will not work.
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