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5:56 AM
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Q: what is Quantum Espresso equivalent for VASP 2pi*0.03 Ang^-1

asthaMany authors in their research paper with VASP software reports for the k-mesh sampling that "Gamma-Centered mesh with a resolution of 2pi * 0.02 Ang^(-1)". Could you please tell me what is its Quantum Espresso equivalent?

 
 
7 hours later…
12:41 PM
0
Q: One-to-one correspondence between electron density and external (Coulomb) potential

necoI calculated the electron density of a molecule by a DFT software (Gaussian 16) with a standard setting in terms of the basis set and hybrid functional. After that calculation, I viewed the plot about the correspondence between the obtained electron density $\rho$ and the external potential $V$ b...

 
 
8 hours later…
8:18 PM
0
Q: Convert PSP8 pseudopotential files to UPF format

fgoudraIs there a way to convert psp8 pseudopotential files (used for abinit) to UPF format (used for Quantum Espresso)? I noticed there is the upfconv.x utility in Quantum Espresso but it does not support psp8 files.

 

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