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How to make Quantum espresso input file from Vesta?

Step1: Save the file as a CIF file: Save as> Choose .cif extension. Step2: Install cif2cell: pip3 install cif2cell Step3: ...
Atom's user avatar
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7 votes

What's the temperature of the output electronic properties get from Quantum Espresso/VASP, even if we use 298 K cell info (atom position) as an input?

This is slightly difficult to answer, since temperature has several effects and in DFT these can be accounted for in different ways. Probably the main four direct effects are: Thermal expansion (or ...
Phil Hasnip's user avatar
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3 votes

How to make Quantum espresso input file from Vesta?

I exported to POSCAR from VESTA ...
Pranav kumar's user avatar
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6 votes

How to get 192 of CeO2 atoms coordinates using Vesta?

The paper you link to identifies 4 Ce atoms and 8 O atoms per unit cell, which has the correct stoichiometry and seems a reasonable density for CeO2, so what is going wrong? The issue is that you have ...
Phil Hasnip's user avatar
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7 votes
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Which properties can be directly obtained from Electron Charge Density (obtained from CHGCAR in VASP, etc.) and no other info?

I've never used VASP, but I'll answer this as best I can. There are essentially two parts to this: What properties are computable from the charge density in principle What properties are computable ...
Phil Hasnip's user avatar
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