.. _chap-in_file:

The .in File
###########

==================
The in file 
==================
The *.in file* file is exclusive of the *mdwc_* script, in addition the 
*.in file* is exact to the *.in* file used as input in abinit, 
it defines the initial configuration for the primitive cell and the 
reduced coordinates, in the *testing_data/LaMnO3_data* this file is LaMnO3.in 
and looks like:
::

	#Definition of the unit cell 
	chkprim 0 
	acell 5.4447483764417779  5.4607816818371040  7.6752728169895112
	rprim
	1.0 0.0 0.0 
	0.0 1.0 0.0 
	0.0 0.0 1.0


	#atom data La Mn O  
	#npsp 4 
	znucl 57 25 8   
	ntypat 3 
	#ntypalch 1 
	#mixalch 0.7 0.3

	#Definition of the atoms
	natom 20 
	typat  1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 
	xred 
	0.0261729999928133  0.0066581833896778  0.2500000000000000
	0.9738270000071866  0.9933418136103255  0.7500000000000000
	0.4738270000071867  0.5066581863896745  0.7500000000000000
	0.5261729999928134  0.4933418136103255  0.2500000000000000
	0.5000000000000000 -0.0000000000000000 -0.0000000000000000
	-0.0000000000000000  0.5000000000000000 -0.0000000000000000
	0.5000000000000000 -0.0000000000000000  0.5000000000000000
	-0.0000000000000000  0.5000000000000000  0.5000000000000000
	0.4903483405263933  0.9340536499063647  0.2500000000000000
	0.5096516594736068  0.0659463500936352  0.7500000000000000
	0.0096516594736067  0.4340536499063647  0.7500000000000000
	0.9903483405263932  0.5659463500936353  0.2500000000000000
	0.7744210076578654  0.2263023806239269  0.0356391327810576
	0.2255789923421346  0.7736975893760706  0.9643608932189374
	0.7255789923421346  0.7263024106239294  0.9643608932189374
	0.2744210076578654  0.2736976193760732  0.0356391327810576
	0.2255789923421346  0.7736975893760706  0.5356391067810626
	0.7744210076578654  0.2263023806239269  0.4643608632189420
	0.2744210076578654  0.2736976193760732  0.4643608632189420
	0.7255789923421346  0.7263024106239294  0.5356391067810626

	#Definition of the k-point grid 
	kptopt 1 
	ngkpt 8 8 8 
	nshiftk 1
	shiftk 0.5 0.5 0.5

	#Definition of the planewave basis set
	ecut 60.0
	ixc 11 # PBE GGA
	toldfe 1.0d-6

For more information about the abinit .in file visit `abinit_in <https://docs.abinit.org/variables/#A>`_

..WARNING::
	Note that the **only** flags
	with a new line after them are:
	**rprim** and **xred**