i would like to do DFT calculation for Crystals using Gaussian. While i tried for ZnO using PBC condition its giving error and asking to allocate more memory. If i give like 2GB memory again it just stopping error 2070.
if i give memory allocation like 250MW its running for some time and again asking for more memory.
Is there anything that i can do to allocate more memory at the starting and then the calculation can continue without requesting more?
You can always try requesting the maximum memory available in your machine. Many jobs do require much more than 2Gb, particularly those using MP2 or higher perturbation methods, large basis sets, or frequency calculations.
PBC requires usually more memory than single-molecule calculations, but I have no idea hot to calculate the requirements in gaussian. When doing PBC most people switch to other software using plane waves, which are better suited for surfaces/metals/minerals.
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