- Cell Manipulation
- Code Support
c2x and Abinit
Abinit is a GPLed DFT code.
From version 2.12 c2x can read its DEN files, extracting charge densities and collinear spin densities. It can write a basic system description to a .in file, and can read a subset of .in files too. It cannot read .in files which specify multiple datasets, nor does it support any use of spinors.
Reading of DEN and POT files has been tested with Abinit 8.6.3. It is unclear which other versions it will work with.
Reading of .in files does not support the full syntax of Abinit's input files. However, it can read the cell description and atomic positions from files containing a single dataset and which specify all atoms, rather than specifying the minimum distinct set and symmetry operations. It does require that the number of atoms preceeds their co-ordinates, and similarly for kpoints (if present).
Some of these restrictions may be relaxed, according to time and demand.
There follows an example of using c2x to construct a .in file.
This site contains an example on the use of c2x with spin in FeO. If c2x is run on the .cell file as
$ c2x --abinit FeO.cell FeO.in
then an Abinit input file is produced containing
acell 16.3725871682 8.18629358411 8.18629358411 rprim 0.00000000000 0.50000000000 0.50000000000 0.50000000000 0.00000000000 0.50000000000 0.50000000000 0.50000000000 0.00000000000 ntypat 2 znucl 8 26 natom 4 typat 1 1 2 2 xred 0.25 0.5 0.5 0.75 0.5 0.5 0 0 0 0.5 0 0 # antiferromagnetic system assumed nsppol 1 nspden 2 spinat 0 0 0.000000 0 0 0.000000 0 0 2.000000 0 0 -2.000000 kptopt 1 ngkpt 1 3 3 nshiftk 1 shiftk 0.25000000000 0.00000000000 0.00000000000 #ecut 100 eV toldfe 4e-05 eV chksymbreak 0 chkprim 0
This can be joined with a .files file containing
FeO.in FeO.out FeO_i FeO_o FeO_x 8o.pspnc 26fe.pspnc
(the two pseudopotentials can be found from Abinit's tutorials),
and this is nearly sufficient to run Abinit and reproduce the spin
density plot shown. All that needs to be done is
ecut line needs uncommenting and set to about
520 eV. If c2x was run on the .castep file, it would have read
the cut-off used and filled it in, so the
could have been used unmodified.
The command equivalent to
$ check2xsf -s FeO.check FeO.spin.xsfis simply
$ check2xsf -s FeO_o.DEN FeO.spin.xsf