Preview

N1024.zip

N1024
- gamma_point
  - dft_inputs
    - Be_snapshot10.pw.scf.in 46.6 kB
    - Be_snapshot11.pw.scf.in 46.6 kB
    - Be_snapshot12.pw.scf.in 46.6 kB
    - Be_snapshot13.pw.scf.in 46.6 kB
    - Be_snapshot14.pw.scf.in 46.6 kB
    - Be_snapshot15.pw.scf.in 46.6 kB
    - Be_snapshot16.pw.scf.in 46.6 kB
    - Be_snapshot17.pw.scf.in 46.6 kB
    - Be_snapshot18.pw.scf.in 46.6 kB
    - Be_snapshot19.pw.scf.in 46.6 kB
  - dft_outputs
    - Be1024_298K_snapshot10.out 741.2 kB
    - Be1024_298K_snapshot11.out 741.6 kB
    - Be1024_298K_snapshot12.out 741.9 kB
    - Be1024_298K_snapshot13.out 741.6 kB
    - Be1024_298K_snapshot14.out 742.0 kB
    - Be1024_298K_snapshot15.out 743.7 kB
    - Be1024_298K_snapshot16.out 741.2 kB
    - Be1024_298K_snapshot17.out 744.5 kB
    - Be1024_298K_snapshot18.out 742.3 kB
    - Be1024_298K_snapshot19.out 741.2 kB
  - fingerprints
  - ldos
  - snapshots
    - Be128_snapshot0.xyz 9.2 kB
    - Be128_snapshot11.xyz 9.2 kB
    - Be128_snapshot12.xyz 9.2 kB
    - Be128_snapshot13.xyz 9.2 kB
    - Be128_snapshot14.xyz 9.2 kB
    - Be128_snapshot15.xyz 9.2 kB
    - Be128_snapshot16.xyz 9.2 kB
    - Be128_snapshot17.xyz 9.2 kB
    - Be128_snapshot18.xyz 9.2 kB
    - Be128_snapshot19.xyz 9.2 kB
- md_inputs
  - INCAR 270 Bytes
  - KPOINTS 38 Bytes
  - POSCAR 263.6 kB
- md_outputs
  - Be1024_298.traj 272.2 MB
  - Be1024_298_temps.npy 44.1 kB
- total_energy_convergence
  - dft_inputs
    - Be_snapshot0.pw.scf.in 46.6 kB
    - Be_snapshot1.pw.scf.in 46.6 kB
    - Be_snapshot2.pw.scf.in 46.6 kB
    - Be_snapshot3.pw.scf.in 46.6 kB
    - Be_snapshot4.pw.scf.in 46.6 kB
    - Be_snapshot5.pw.scf.in 46.6 kB
    - Be_snapshot6.pw.scf.in 46.6 kB
    - Be_snapshot7.pw.scf.in 46.6 kB
    - Be_snapshot8.pw.scf.in 46.6 kB
    - Be_snapshot9.pw.scf.in 46.6 kB
  - dft_outputs
    - Be1024_298K_snapshot0.out 1.3 MB
    - Be1024_298K_snapshot1.out 1.3 MB
    - Be1024_298K_snapshot2.out 1.3 MB
    - Be1024_298K_snapshot3.out 1.3 MB
    - Be1024_298K_snapshot4.out 1.3 MB
    - Be1024_298K_snapshot5.out 1.3 MB
    - Be1024_298K_snapshot6.out 1.3 MB
    - Be1024_298K_snapshot7.out 1.3 MB
    - Be1024_298K_snapshot8.out 1.3 MB
    - Be1024_298K_snapshot9.out 1.3 MB
  - fingerprints
  - ldos
  - snapshots
    - Be128_snapshot0.xyz 9.2 kB
    - Be128_snapshot1.xyz 9.2 kB
    - Be128_snapshot2.xyz 9.2 kB
    - Be128_snapshot3.xyz 9.2 kB
    - Be128_snapshot4.xyz 9.2 kB
    - Be128_snapshot5.xyz 9.2 kB
    - Be128_snapshot6.xyz 9.2 kB
    - Be128_snapshot7.xyz 9.2 kB
    - Be128_snapshot8.xyz 9.2 kB
    - Be128_snapshot9.xyz 9.2 kB