This program creates a new configuration file by linear interpolation
of an initial and a final configuration.
It also builds a constraint file which can be used then
to performed constrained minimization (drag).
Execution:
=========
prepareDrag input.dat
where input.dat is the input file
If input.dat="-", the input is read from current unit (keyboard or piped other command like echo)
Structure of the input file:
===========================
The input file contains only the namelist input
&input
...
//
inp0File, inp1File
↑
(type: character string ,
default: '-' ,
mandatory: yes )
Name of the initial (inp0File) and final (inp1File)
structure files used as inputs
If inp0File='-' or inp1File="-", the structure is read from keyboard.
The file formats are defined by inp0Xyz | inp0Cfg | inp0Gin | inp0Siesta | inp0NDM | inp0LmpDump | inp0LmpData | inp0Poscar
and by inp1Xyz | inp1Cfg | inp1Gin | inp1Siesta | inp1NDM | inp1LmpDump | inp1LmpData | inp1Poscar
See also: inp0Xyz, inp0Cfg, inp0Gin, inp0Siesta, inp0NDM, inp0LmpDump, inp0LmpData, inp0Poscar
,
inp1Xyz, inp1Cfg, inp1Gin, inp1Siesta, inp1NDM, inp1LmpDump, inp1LmpData, inp1Poscar
inp0Xyz, inp0Cfg, inp0Gin, inp0Siesta, inp0NDM, inp0LmpDump, inp0LmpData, inp0Poscar
↑
(type: logical ,
default: .false. ,
mandatory: one should be set to .true. )
If inp0Xyz=.true. the input structure file
corresponding to initial configuration
is given in xyz format.
See also: Structure file formats
,
inp0File, inp1File
inp1Xyz, inp1Cfg, inp1Gin, inp1Siesta, inp1NDM, inp1LmpDump, inp1LmpData, inp1Poscar
↑
(type: logical ,
default: .false. ,
mandatory: one should be set to .true. )
If inp1Xyz=.true. the input structure file
corresponding to final configuration
is given in xyz format.
See also: Structure file formats
,
inp0File, inp1File
imm
↑
clipAtom
↑
(type: logical ,
default: .false. ,
mandatory: no )
If clipAtom=.true., periodic boundary conditions are applied
to atom coordinates to bring them back in the primitive unit cell.
The periodicity vectors have to be defined.
The transformation is applied both to the input and the reference structures.
clipDisplacement
↑
(type: logical ,
default: .false. ,
mandatory: no )
If clipDisplacement=.true., periodic boundary conditions are applied
to atom displacements.
The periodicity vectors have to be defined.
xNoise
↑
(type: real ,
default: 0. ,
mandatory: no )
If positive, add to the atomic positions of the interpolated structure
a noise which amplitude is equal to xNoise multiplied by alat.
The gravity center is kept fixed, as well as the reaction coordinate
(the noise belongs to the hyperplane orthogonal to the transition direction).
See also: alat
alat
↑
(type: real ,
default: 1. ,
mandatory: no )
Length used to scale all distances in the present input file,
actually only xNoise.
It has no effect on the atomic configuration read in input structure file.
outFile
↑
(type: character string ,
default: '-' ,
mandatory: no )
Name of the structure file where to save the interpolated structure.
If outFile="-", the output file is printed on screen.
The file format is defined by outXyz | outCfg | outGin | outSiesta | outNDM | outLmpDump | outLmpData | outPoscar
See also: outXyz, outCfg, outGin, outSiesta, outNDM, outLmpDump, outLmpData, outPoscar
,
out_alat
outXyz, outCfg, outGin, outSiesta, outNDM, outLmpDump, outLmpData, outPoscar
↑
(type: logical ,
default: .false. ,
mandatory: no )
Format of the structure file used for output.
If all variables are set to .false. (default), the output structure
is not written.
See also: outFile
out_alat
↑
(type: real ,
default: 1. ,
mandatory: no )
When the output structure is written with xyz or cfg file format,
atomic positions and periodicity vectors can be scaled by a lattice parameter
given in out_alat.
See also: outFile
,
Structure file formats
constrFile
↑
(type: character string ,
default: '' ,
mandatory: no )
File where the constraint should be stored.
This file contains the direction defining the hyperplane
where atomic forces have to be projected to perform
constrained minimization.
If constrFile="", the file is not written.
If constrFile="-", the file is printed on screen
zeta
↑
(type: real ,
default: 0. ,
mandatory: no )
Reaction coordinate defining the mixing
between the initial configuration, multiplied by zeta,
and the final configuration, multiplied by (1-zeta),
to obtain the interpolated configuration
reduced
↑
(type: logical ,
default: .FALSE. ,
mandatory: no )
Tells if the interpolation and the constraint
should be performed on reduced (crystal) atomic coordinates.
Useful if the initial and final configurations do not have
the same periodicity vectors.
nxSlab, nySlab, nzSlab
↑
(type: integers ,
default: 1 ,
mandatory: no )
Modify periodicity vectors to take into account the fact that unit cells can
have been duplicated in each direction.
Not sure that this is working!
nTypes
↑
(type: integer ,
default: 0 ,
mandatory: no )
Number of different atom types. This is necessary only if you want to define
the label(:) property for each atom and this cannot be obtained from the
input structure file. Otherwise, the number of different atom types
should be set automatically after reading the input structure file.
See also: Structure file formats
,
label
label
↑
(type: character(len=5), dim(360) ,
default: (/ A, B, ... /) ,
mandatory: no )
Label corresponding to each atom type if necessary and it cannot be obtained
from the input structure file.
See also: nTypes
,
Structure file formats
mass
↑
(type: real, dim(360) ,
default: 0. ,
mandatory: no )
Mass corresponding to each atom type if necessary and it cannot be obtained
from the input structure file.
See also: nTypes
,
Structure file formats
verbosity
↑
(type: integer ,
default: 4 ,
mandatory: no )
Integer values defining amount of information on output unit.
verbosity=0: no output
verbosity=4: normal output
verbosity>=10: debugging