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Hi,
I opened your Blender file, but not all atomic orbitals were visible. Would it be possible for you to upload a version that includes all the orbitals without needing to install Python or other …
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Hi Shanker,
I am a beginner to the JDFTx code. I am trying to run the scf and phonon calculation of a defect supercell with local magnetization and SOC.
I have two question regarding the paral…
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Dear devs,
thank you for this awesome module!
Is it possible to print the overlap matrix of gauge-invariant atomic orbitals S(B) in the calculation of NMR or magnetizabilities?
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Hi,
There seems to be an inconsistency with the Pipek Mezey localization implementation. If I run the following:
```
loc = lo.PM(mol, mo_coeff=my_mos)
loc_orbs = loc.kernel()
```
the provided…
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Many atomic-orbital codes such as [ADF](https://www.scm.com/product/adf/) and [FHI-aims](https://fhi-aims.org/) solve Poisson's equation numerically with the scheme of Becke and Dickson from [J. Chem.…
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### Background
By now the header of the output include the ELEMENT, ORBITALS and so on, which makes users need to calculate to find out the valence electron configurations by hands. Now it's like:…
xdzhu updated
2 weeks ago
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Dear developer,
I'm currently calculating the band structure of MoP.
MoP is topological material, so I try to use non-collinear calculation with qe.
Using the parametric mode, I want to check the…
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Related issue: [2577](https://github.com/psi4/psi4/issues/2577)
Using a similar script as the previous reporter (using Psi4 1.9.1 and this build
`conda install -n $VENV_PSI4 psi4 numpy scipy dftd3…
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Hi all,
I was trying to read the result of a SCF calculation (with QE 7.2) with the Hubbard U applied to the Wannier orbitals obtained with the PoorManWannier (pmw.x) utility.
When calling the…
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Hi!
I have encountered an issue when running initial conditions with the Bagel interface.
The Bagel calculation runs smoothly. The calculation of the initial overlaps crashes.
QM.out:
```
…