Users of VASP are often familiar with the struggles/hardships to easily visualize the coordinates from the output file OUTCAR. To that effect, I wrote the following script … with help at a crucial stage from Pat Krogel, Center for Experimental Computation at Michigan Technological University. It requires the OUTCAR and POSCAR files from a VASP simulation to be in the same folder and when successfully completed, it generates in OUTPUT_FILENAME.xyz – containing frame-by-frame XYZ coordinate information corresponding to each (optimization) step.
The script is part of a GitHub repository.
Well, some of you have been regular readers (and commentors) for my journal in this part of the e-world and such of those have known that I have been in Europe – Jülich, Germany – to be precise. However, while chatting with few of my friends, I noticed an incoherent idea as to why yours-truly is in Germany any way… Some thought I was here on a pleasure trip/vacation, some others thought I had too much money and free time to burn, some more thought I was here for a photographic expedition, while only few have known the real reason…
Continue reading … “SIESTA, SMEAGOL, VASP and BlueGene/L”
Much of the weekend was spent in some relaxation, shoveling snow (I have come to realize that this is a very good exercise – it can make one sweat even when it’s +10F outside!) and trying to debug the errors associated with execution of parallel version of VASP 4.6.28. However, same errors persisted and I didn’t go too far ahead with it.
Continue reading … “VASP, MPICH, Intel Compilers and Rocks”