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

..WARNING::

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