How can I use the file of constr_cell_relax.F of VASP?

[zdhlover]

I have been modify the file constr_cell_relax.F of VASP and re-compile the VASP source file, and I want to know how can I do in the input files that I can call it ?

Thanks a lot!

[forsdan]

I strongly advise you to not do any modifications to the source code if you are not fully aware how your modifications affect the usage of the program. All modifcations are your own responsibility.

If you have followed the example in constr_cell_relax.F, then the effect on the usage should be self-explanatory. (Please note that the file is called by default.) If the effect is not clear to you, I advise you to instead keep to a script-based approach and perform your specific cell-shape relaxations based on constant-volume calculations.

Cheers,
/Dan
<span class='smallblacktext'>[ Edited Tue Sep 21 2010, 10:42AM ]</span>

[pkroll]

Basically, if you modified constr_cell_relax.F, you have created a new and very particular version of your VASP code – one that you should NOT use anymore for general calculations.

I have "special" versions created this way for "optimization in a,b direction only, fix c" or "constraints to "orthorhombic" simulation boxes".
To make this available through a parameter in the INCAR file is just too much a hazzle to program.