Top new questions this week:
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I know that there are published interatomic potentials provided for most elements when using classical molecular dynamics tools such as LAMMPS. However, if someone were to use their own DFT ...
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I am using VASP to calculate the projected DOS, but I am not sure why we aren't using the principal quantum number when doing the projection.
According to the VASP wiki, LORBIT would control VASP to ...
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I'm interested in predicting the protonation and tautomer state of organic molecules (typically CHNOS) at near pH 7 in water. I've used tools like Schrodinger's Epik / LigPrep before, but they ...
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How could I get the Brillouin Zone of 2*2 supercell? I tried to use see k-path website, but when I upload a supercell, it still generates the Brillouin Zone of the unit cell.
What I want to do is to ...
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I am trying to analyze the density of electronic states of a $\ce{TiO2}$ slab, but the result I got from VASP shows the fermi energy is lower than the valence band maximum (VBM) by a small energy ...
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I want to add a bond between specific atoms.
I found on VMD page that one can use topotools (e.g. topo addbond 1 2 ), but I have a lot of residues so this method ...
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I calculated the redox potential with Gaussian for hydroquinone with different combinations of functional/basis sets always values like 5.4V (B3LYP/6-311G+(2d,p) and SMD model). The experimental value ...
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Greatest hits from previous weeks:
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There was some recent media reporting about a purported Google breakthrough on applying machine learning techniques to tackle the protein folding problem, as told for example in this news article, ...
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I have recently started to use Quantum ESPRESSO for evaluating different properties of ZnSe Quantum Dots. But I currently don't have access to any cluster and as I am increasing the size of ...
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In Huckel Method, by numbering the sp2 carbons in a molecule with conjugated double bonds, we can assemble its secular determinant in a form similar to the adjacency matrix of a graph. Taking trans-...
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Should the presence of a d block element in the unit cell mandate the need for performing spin-polarized calculations? I wanted to find out the DOS, PDOS, and the band structure. I'm new to DFT and I'...
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I am trying to run spin polarised DFT calculation in Quantum ESPRESSO on system Co2MnSi. I kept starting magnetization for all these three species as,
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I could not find any good source for this type of calculation. I'd be very appreciated if someone who is experienced with that to show it step by step
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I have seen a general criticism of B3LYP in computational chemistry (especially with the 6-31G* basis set). I would like to know some of the more/less obvious problems that occur when using it and ...
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Can you answer these questions?
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I am trying to calculate the band gap type(Direct or Indirect) of TiO2-Rutile, according to the Material Project, rutile is a direct bandgap type semiconductor. The VBM and CBM are both at the Gamma ...
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I'd like to compare my simulation result of a TiO2-110 surface's electronic structure, but all the literature shows too many different results, so I'd like to look for a database for surface ...
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I am considering using ASE to translate my old work into a Python script. I already have the INCAR and POSCAR KPOINTS files. Is it possible to let ASE read these files and generate Python scripts that ...
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