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General Questions and Answers / Re: Kerker Preconditioner for LCAO DFT calculations in X-2025.06
« Last post by Anders Blom on September 3, 2025, 03:07 »Don't use the Kerker preconditioner, I have never seen it give any benefits.
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General Questions and Answers / Re: Non collinear Spin Relaxation
« Last post by Anders Blom on September 3, 2025, 03:05 »Pls share input and output, else there is no way to tell if you made some simple mistake. But it is an old tutorial, so perhaps something needs updating, we can check.
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General Questions and Answers / Re: DFT Phonon Transmission
« Last post by Anders Blom on September 3, 2025, 03:03 »If you go to 1x1 then at least turn on the Wigner-Seitz scheme, else you are making a Gamma point phonon approximation. I would probably check if some of the machine-learned forcefields like MACE or M3GNet give at least decent phonon dispersions, and if so use them, for a much, much, much shorter calculation time, which hopefully is at least equally qualitative as a very approximate DFT simulation.
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General Questions and Answers / Re: Issue to apply uniaxial stress on built heterostructure properly
« Last post by Anders Blom on September 3, 2025, 03:00 »It's somewhat straightforward for a bulk crystal, but how the strain should be applied in a heterostructure is much more complex. I don't think it is enough to just change the axes A B or C, you need a more careful analysis, not least because of the lattice mismatch in the interface.
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General Questions and Answers / Re: RAMAN Spectrum on monolayer MoS2
« Last post by Anders Blom on September 3, 2025, 02:57 »Sorry, but it's an impossible question to answer short of myself running all calculations to check that every parameter is using correct sensible values (enough k-points, maybe needs more?), if the structure is correctly optimized (why not optimize the cell size?), etc, etc.
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General Questions and Answers / Re: Use cases of ChargedPointDefect vs. ChargedPointDefectConfiguration
« Last post by Anders Blom on September 3, 2025, 02:55 »Yes, that is the main difference. A new tutorial on this topic is in the works.
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General Questions and Answers / Re: HartreeDifferencePotential caculation
« Last post by Anders Blom on September 3, 2025, 02:54 »Maybe check the electron temperature, the default was 300 K when the tutorial was written, now it's 1000 K, maybe that causes convergence problems. We will also check ourselves if the calculation settings are still correct, the tutorial is 9 years old and some adjustments may be needed for newer versions of the code.
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General Questions and Answers / Re: Is it possibility do collinear spin transport with Fixed spin Ni (electrode)?
« Last post by Anders Blom on September 3, 2025, 02:49 »As mentioned before, there is no difference between up and down spin unless you have a magnetic axis in the system, which defines up/down relative some reference direction. And in the collinear case there is no such direction, and since Gold is non-magnetic there is not even a parallel or antiparallel spin setup, so your up and down for Ni will remain degenerate and cannot be distinguished. In fact, I don't think you would see a different even in a noncollinear simulation since the magnetic field is not actually part of the simulation, and I honestly don't see physically how it would change anything in the experiment either, if the field is turned off before the measurement?
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General Questions and Answers / Re: Can I use an external 802.51 Wi-Fi adapter with the same network for Server?
« Last post by Anders Blom on September 3, 2025, 02:36 »Sorry, I don't understand the question, please try to rephrase what you actually need.
The basics are simple: you need a network connection from the machine running the software to the machine hosting the license. The license can be tied to the Ethernet or Wifi adapter, no problem with either, and in fact does not have to match the network you connect over. The MAC address is only used to ensure the license is valid for the specific machine.
The basics are simple: you need a network connection from the machine running the software to the machine hosting the license. The license can be tied to the Ethernet or Wifi adapter, no problem with either, and in fact does not have to match the network you connect over. The MAC address is only used to ensure the license is valid for the specific machine.
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General Questions and Answers / Re: When GUI crashes it locks the hdf5 files
« Last post by techenthusiast on September 2, 2025, 07:24 »Ok, but it's more of a operating system thing, than anything we can control in our code
As I am not aware whether the issue I have faced is similar to this or not . But still I would like to request you to guide me regarding this. For my case- I have successfully executed the hdf5 file based on convergence IV simulation for 10hrs. But after that I can not visualize the HDF5 file from " Data" Section of the software. I have also tried to close and reopen the software and also I have copied the file in to the output folder as well. Please help me to retrieve the IV Data atleast within excel file. Thank you.