VTST Scripts ¶Ī number of Perl scripts are available to perform common tasks to help with VASP calculations, and particularly with transition state finding. Full documentation can be found on this page. The VTST extension to VASP enables finding saddle points and evaluating transition state theory (TST) rate constants with VASP. This version of VASP has been compiled with support for BEEF functionals. Documentation can be found in the VASP wiki. This version of VASP has been compiled with support for Wannier90 analysis. Vasp_ncl_wannier: noncollinear version with support for Wannier90 analysis Vasp_gam_wannier: gamma-only version with support for Wannier90 analysis Vasp_std_wannier: regular version with support for Wannier90 analysis Vasp_xy_ncl: relaxation only in xy-plane, z-direction is fixed, noncollinear version Vasp_xy_gam: relaxation only in xy-plane, z-direction is fixed, gamma-only version Vasp_xy_std: relaxation only in xy-plane, z-direction is fixed, regular VASP version Vasp_x_ncl: relaxation only in x-direction, yz-plane is fixed, noncollinear version Vasp_x_gam: relaxation only in x-direction, yz-plane is fixed, gamma-only version Vasp_x_std: relaxation only in x-direction, yz-plane is fixed, regular VASP version Vasp_noncollinear : VASP for noncollinear and spin-orbit coupling calculations. Use this one if you only have the gamma point. Vasp_gamma : gamma-point only version of VASP. KPAR = number of compute nodes (if applicable)Ġ.5 atom per core = Could work (but bad efficiency and time wasted) NCORE = number of cores per node, typically 16, 24 or 32 See the example submit script below on how to do this correctly. This can in some cases improve performance and is necessary if your job crashes with an OOM error. Running on fewer than 32 cores per node allocates more memory to each MPI task. Please see below for further explanation of these extensions. VTST extensions and post/pre-processing scripts This module contains VASP 5.4.4 (with official bugfixes) with several extensions:

Vasp5.4.4