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 was initially tested with Abinit 8.6.3. Version 2.34b of c2x also supports Abinit 9.0.2, which has a slightly different binary format. It is unclear which other versions it will work with.
Reading of WFK files was added in c2x 2.30.
Note that the binary DEN, POT and WFK files all start with a common header which includes atomic positions. C2x can extract these.
Although for POT files only the suffices POT and VCLMB (from c2x 2.32) are recognised, the use of symbolic links (or renaming the files) will enable c2x to read VHA, VXC, VHXC and PSP files too. From c2x 2.32 these are rescaled from Hartrees to volts by default.
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, or which specify the minimum distinct set and symmetry operations. (This describes c2x 2.14. Reading of .in files was introduced in 2.12.)
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
$ c2x -s FeO.check FeO.spin.xsfis simply
$ c2x -s FeO_o.DEN FeO.spin.xsf