SPARC
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SPARC-X
Simulation Package for Ab-initio Real-space Calculations
It would be nice if SPARC supported some way to start a calculation from the results of the previous, for example when using an ASE dynamics algorithm (MD, relaxation, NEB,...
Are there any plans to implement an ASE calculator interface for this code? In particular, an interface allowing for the atomic positions to be streamed in / out of the...
The `ENABLE_SIMD_COMPLEX` option in the makefile can bring significant speedup for systems with k-points. However, it only brings speedup for relatively new versions of compilers. For some old compilers, it...
Is there any way to print out any measure of the local magnetic moment for each atom at the final SCF converged density?
Many systems of interest involve transition metals that are better described by LDA+U or GGA+U, so it would be nice to support those sorts of functionals (also hybrid functionals, but...
Are there any plans for SPARC to support charged systems (with a uniform background charge compensation)?
Other than time-reversal symmetry, symmetry-adaption in the Brillouin zone has currently not been implemented. This is because SPARC is targeted for large systems, where lattice symmetry is less likely to...
Hello, I noticed that the code requires that I use MKL to run. Is there a way to run this code on non-intel architectures? (e.g., AMD, ARM)?
Tests are triggered by sparc command in form `./sparc -name ` This causes a failure in MPI_Init(). Changing command to `srun ./sparc -name ` resolves issue, but will cause breakages...
The default value for USE_SOCKET is 0 but from the description it seems like the default should be 1. Also when doing conda install sparc-x one ends up with a...
