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Grad-DFT achieves something fairly complex. That along side the fact that (i) development occurred without any unit testing and (ii) it has not been exposed to a large number of users means that the p…
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The rmgdft wiki page https://github.com/RMGDFT/rmgdft/wiki/Input-File-Options lists several functional. Is the liar up to date ?
Key name: exchange_correlation_type
Required: …
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Hello, I just started using BEEF-vdw functional in Quantum espresso.
But I'm a bit confused when interpreting the output of BEEF-vdw result.
`! total energy = -1647.49506764 Ry…
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**Submitting author:** @aziziph (Maryam Azizi)
**Repository:** https://github.com/nomad-coe/greenX
**Branch with paper.md** (empty if default branch): main
**Version:** V1.0.0
**Editor:** @lucydot
**R…
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I am newbie to Psi4 so I am probably doing something wrong.
I am trying to calibrate Psi4 with PySCF but getting quite different DFT energies for a simple LDA calculation on Ethane.
PySCF = -78.98…
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It might be useful to add more hybrid functionals, or maybe just direct control over things like fraction of exact exchange, fraction of PBE correlation, etc, which can define at least some of the exi…
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Dear developer,
Hi, I'm calculating some MGGA functionals and found XC term is not applied when the alpha_beta_gamma value of the cell is not 90 90 90 degrees.
My input is below and if I change …
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Hello Shankar and other users,
As described in post # 249, I am doing a slab calculation for Au (100). I want to plot the electrostatic and Kohn-Sham potentials along a normal line to the surface. …
ghost updated
2 years ago
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pycp2k tries to set the 0,1,2 the elements of none existing lists in subclasses of inputsection for some exchange correlation functionals.
I added them like:
init of inputsection
self._pp = 3*[No…