Metadynamics with GULP

[Michel]

Hi All,

Does anyone know what format and name should have the input file for a metadynamics run using GULP? I know that for VASP, I need to have a POSCAR file containing the initial structure from which the metadynamics can start.

For now, I have created an input file having the name "input", and I have set inside the lattice parameters under "cell" and the coordinates under "fractional". So that my "input" file looks like:

cell
1.0 1.0 1.0 90.0 90.0 90.0
fractional
A core x y z
B core x y z
...

In the Specific folder, I have six files named "ginput_1", "ginput2", etc... with the "species" tag and the potentials parameters. I also have six "goption" files containing only the 1st line of options of a generic gulp input: "opti conp nosymmetry" etc...

When I try to start the metadynamic run, I have the following error message:

Error using fgets
Invalid file identifier.  Use fopen to generate a valid file identifier.

Error in fgetl (line 34)
[tline,lt] = fgets(fid);

Error in createORG_System (line 29)
tmp = fgetl(fid) ;

Error in META_CreateORGStruc (line 55)
createORG_System(inputFile);

Error in META_Start (line 37)
META_CreateORGStruc(inputFile);

As there is no example for this type of calculation (i.e. META+GULP), I would be glad if you could give me some tips to help me to start.

Many thanks,
Michel

[wzchen]

Hi Michel,
I have the same problem with matlab, fgets. Have you solved it.
Regards,
wz

在 2015年6月12日星期五 UTC+9上午9:19:52，Michel写道：