which function is suitable for DFT calculation of tungsten in gauss view 5. I have tried many times but each time it tell me out of memory. how can I solve this?
Well, what kind of computer/server are you using? If you're out of memory, maybe it's actually a "not enough hardware" issue?
And are you doing a pure bulk metal calculation or a tungsten-containing compound?
Its a tungsten containing compound. I am searching for some parameter of calculation of tungsten in gauss view 5. Thank you.
Can you describe in a bit more detail what you tried to do? The general recommendation would be to start with a small basis set (double zeta valence, no polarization) and a low-cost functional (GGA or even LDA level) to see whether it works at all.
I only used Gaussian via direct input, never via GaussView. In the direct input you needed to allocate memory customly; if that would exceed the real existing memory, you would either get an error or the calculation would get stuck; maybe check whether memory is allocated manually in Gaussian?
I am just trying to do DFT calculation and which basis function should i used for calculation can you help me ti figure it out. Thank you.
This is not a detailed description, please describe step by step what you did so we can figure something out. A memory error can be caused by various things and the info you gave so far is not close to be enough for a suggestion.
thank you for your suggestion, i am trying to import .cif fille in gauss view software and do some DFT calculation of tungsten, but when I import that file there is some error message regarding memory issue, can anybody help me to figure it out.
Maybe post a screenshot of the error, "some memory error" is way too vague.
i am trying to put .cif file as my input file how can i insert it properly
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