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Dear all,
I have started spin-polarized calculations including spin-orbit [runsp_lapw -so -qdmft 4] slightly modifying Ce-gamma.py script from tutorial; changing Uint, JHund and adding to
S = Solver_…
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Hi!
I started a new issue for this:
> Hi,
> Is there any proper way to run the parallel job of DMFT.
> The serial job is going fine but when I try to run in parallel the code is exiting some k…
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Dear all,
I am experiencing convergence problem for 4f system with spin-orbit coupling within Hubbard I approximation. I am observing a periodic pattern in quantities (to which I am checking converge…
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The `energy_parameter` in the APW codes is reported as an `undefined vector`. This has been verified for exciting and Wien2k, whereas fleur does not apply.
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I've been trying to run WloopPHI.py, first on TaAs which worked fine, then on different materials, e.g. TaTe4. For the latter I receive the following error which I cannot resolve:
```
LAPW1 END
…
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Starting from `BasisSet(NumericalSettings)`, migrate over the basis set schema from `run` into `data`.
Semantically, the basis sets definitely belong under `NumericalSettings`. For clarity (towards…
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#### from @ml-evs: Please add a comment with any new suggestions, but also feel free to edit this table
| Database | Contacted | Positive response? |
|:-------------|:--------------:|:-----------…
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I'm trying to use SIRIUS with CP2K. I'm using the 2024.1 generic docker image with the following input file:
```
&FORCE_EVAL
METHOD SIRIUS
&DFT
&XC
&XC_FUNCTIONAL PBE
&END…
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List of protocols which should be supported to reproduce the results in the verification study paper:
- [x] `ABINIT@PW|PseudoDojo-v0.5` - https://github.com/aiidateam/aiida-common-workflows/pull/28…
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Hello everyone,
When I request a long route in the germany graph for example and then try to do a trace attributes request on the returned polyline, i get the error that the edge_walk is not possib…