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Dear Wannier developers,
There might be a bug related to the number of core the DFT quantities were produced with.
In the case of non-cubic (here hexagonal GaN) materials, the wannier90 v3 code …
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I notice that seekpath will re-order the lattice vectors.
For example, if my QE input file has
CELL_PARAMETERS (angstrom)
5.511004561 0.0000000 -0.522914292
0.00000000 3.203286540 …
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Dear developer,
I faced an error when run 'casm-calc --setup' and 'casm-calc submit'.
Anything I can fix this?
The error is below:
(casm) liusha@liusha-Ubt:calctype.default$ casm-calc --setu…
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Tasks for preparing the release
- [x] Make sure the new version number is written everywhere (Makefile, User guide, tutorial, README, and there is a string in `io.F90`
- [x] Fix readme of examples …
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We created a new qe-tools package for this
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Hello,
I would like to convert quantum espresso output (geometry optimization) to a series of cif files. I tried to use atomsk, but coordinates and cell parameters/vectors in the output are wrong. I …
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Find some option or add function to write bare electron-phonon from quantum-espresso
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Based on the request in #1017 , we need to arrange "make install" to work for both QMCPACK and NEXUS. CMake has many options to support this.
I suggest we just focus on the default real cpu build. …
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We need to determine how to store, distribute and name different workchains.
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These derivations looks like great contributions to the nixpkgs repository. I know that you are very knowledgeable on building these scientific codes with nix since you helped me with quantum-espresso…