Comments (1)
This has been partially done. Now one can compile an executable called phonon
and calculate the phonon dispersion for a material.
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Related Issues (20)
- Training NEP for mixed dataset HOT 6
- Cell info in netcdf output HOT 4
- Output six stress tensors in the dump_exyz file HOT 1
- AEMD HOT 9
- dump_observer average integration test failing HOT 8
- Implement SNES in GPU
- Header needs update in the dipole moment example file HOT 6
- full batch for energy training HOT 2
- cutoff distance in NEP.txt files HOT 4
- ensemble npt and F_e HOT 4
- nep executable error - "no kernel image is available for execution on the device" HOT 10
- units of input stress in trian.xyz/test.xyz HOT 2
- cudaErrorIllegalAddress: an illegal memory access was encountered HOT 8
- add force due to external electric field HOT 1
- Generate seperate frames by dump_exyz HOT 1
- trajectory file "dump.xyz" fails to include initial model.xyz as a start. HOT 1
- The keyword "velocity" in "run.in" to initialize the velocities of the system atoms might be given a reference value by default. HOT 1
- Possible BUG of enhance sampling perfomed by gpumd+plumed HOT 4
- Questions about NEP descriptors,Why is there an extra factor(2) in the derivation? HOT 5
- Add output for stopping_power_loss in electron_stop HOT 1
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