UT theoretical chemistry code forum

thanks a lot for replying quickly. Is there any way I can do these calculations? I am thinking, let's say I run each calculation going into each folder, I mean, I go into 00, 01, 02, 03, 04, 05 directory and put POTCAR, KPOINTS and INCAR with some changes? if Yes what am I supposed to change in INCA...

Hi, I am trying to do NEB calculation with vtst tool. After running some calculations, I came to know that in neb calculation each image runs simultaneously and on a different node (card in GPU). My code vasp is working fine with vtst too. But my cluster has only four 4 card on X-cray computer. But ...

what is meaning of atomic volume index and bader volume index? After running bader -p Atom_index or bader -p bader_index, I got Atindex.dat and BvIndex.dat respectively . How to visualize them? I have used VMD to visualize BvAtxxxx.dat and Bvolxxxx.dat. Since AtIndex.dat and BvIndex are similar file...