UT theoretical chemistry code forum

The test dimer run using the vasp binary in ~graeme/bin (linked to vasp.5.3.3_sp02) was successful. The results are in excellent agreement with those I obtained from a compilation on Stampede of vasp5.3.2 with VTST tools. I did notice though that the job took longer, almost twice as long with 5.3.3 ...

I have had trouble getting the VTST tools to work with Vasp version 5.3.3. I have tried it on the TACC Stampede cluster with the Vasp 5.3.3 module loaded, and a dimer test calculation returns the same energy at every ionic step, the atoms do not move. When I changed to the Vasp 4.6 module (without ...