Dynamical Matrix Calculation Issue

Vasp transition state theory tools

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Dynamical Matrix Calculation Issue

Post by meb7pz »

I am running a dynamical matrix calculation on a CH4 physisorbed to a Pt(111) lattice (structurally optimized (IBRION=3) POSCAR/CONTCAR and POTCAR attached) and would like to visualize the frequencies, specifically an imaginary frequency that I determined for the system using IBRION = 5. I have generated a DISPLACECAR using dymseldsp.pl POSCAR_initial POSCAR_final 5 0.002, where POSCAR_initial represents the system prior to minimization, POSCAR_final represents the system after minimization and I only care about the motion of the 5 CH4 atoms. I have also attached my INCAR for the dynamical matrix calculation. The matrix calculation runs very quickly (~4 minutes on the UVA ARCS Rivanna supercomputer) and when I run dymmatrix, it returns 0 values for all frequencies, and I know that the frequencies, modes, and eigenvalues are not zero from my previous IBRION = 5 run.

Have I not compiled VTST correctly, or is there some degree of nuance here that I am missing?

Thank you for any help you can provide.
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Re: Dynamical Matrix Calculation Issue

Post by graeme »

You do not have the vtstcode linked into your vasp binary.
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