Basic input file
As explained on the abinit website you will need 3 basic input files (For computing the (pseudo) total energy, and some associated quantities):
- An input file
- A file containing the name of all your input files with extension *.files
A pseudopotential input file for each kind of element in the unit cell
Sample input file:
# # In this input file, the location of the information on this or that line # is not important : a keyword is located by the parser, and the related # information should follow. # The "#" symbol indicates the beginning of a comment : the remaining # of the line will be skipped. #Definition of the unit cell acell 10 10 10 # The keyword "acell" refers to the # lengths of the primitive vectors (in Bohr) #rprim 1 0 0 0 1 0 0 0 1 # This line, defining orthogonal primitive vectors, # is commented, because it is precisely the default value of rprim #Definition of the atom types ntypat 1 # There is only one type of atom znucl 1 # The keyword "znucl" refers to the atomic number of the # possible type(s) of atom. The pseudopotential(s) # mentioned in the "files" file must correspond # to the type(s) of atom. Here, the only type is Hydrogen. #Definition of the atoms natom 2 # There are two atoms typat 1 1 # They both are of type 1, that is, Hydrogen xcart # This keyword indicates that the location of the atoms # will follow, one triplet of number for each atom -0.7 0.0 0.0 # Triplet giving the cartesian coordinates of atom 1, in Bohr 0.7 0.0 0.0 # Triplet giving the cartesian coordinates of atom 2, in Bohr #Definition of the planewave basis set ecut 10.0 # Maximal plane-wave kinetic energy cut-off, in Hartree #Definition of the k-point grid kptopt 0 # Enter the k points manually nkpt 1 # Only one k point is needed for isolated system, # taken by default to be 0.0 0.0 0.0 #Definition of the SCF procedure nstep 10 # Maximal number of SCF cycles toldfe 1.0d-6 # Will stop when, twice in a row, the difference # between two consecutive evaluations of total energy # differ by less than toldfe (in Hartree) # This value is way too large for most realistic studies of materials diemac 2.0 # Although this is not mandatory, it is worth to # precondition the SCF cycle. The model dielectric # function used as the standard preconditioner # is described in the "dielng" input variable section. # Here, we follow the prescriptions for molecules # in a big box # add to conserve old < 6.7.2 behavior for calculating forces at each SCF step optforces 1
Examples *.files file:
t11.in t11.out t1xi t1xo t1x 01h.pspgth
Where the first line is the name of your input file. The second line is the name of your output file. The third line is the prefix name to an input charge density file. The fourth line is the prefix name to an output charge density file. The fifth line is the tmp files. Finally line 6 and above are the pseudopotential files.
The official Abinit help files can be found here.