|
|
| ============================================================================== |
| Program HPRO |
| Author: Xiaoxun Gong (xiaoxun.gong@gmail.com) |
| ============================================================================== |
|
|
| Structure information: |
| Primitive lattice vectors (angstrom): |
| a = ( 0.0000000 3.5670000 3.5670000) |
| b = ( 3.5670000 0.0000000 3.5670000) |
| c = ( 3.5670000 3.5670000 0.0000000) |
| Atomic species and numbers in unit cell: C: 16. |
|
|
| Atomic orbital basis: |
| Format: siesta |
| Element C: |
| Orbital 1: l = 0, cutoff = 4.493 a.u., norm = 1.000 |
| Orbital 2: l = 0, cutoff = 4.502 a.u., norm = 1.000 |
| Orbital 3: l = 1, cutoff = 5.468 a.u., norm = 1.000 |
| Orbital 4: l = 1, cutoff = 5.479 a.u., norm = 1.000 |
| Orbital 5: l = 2, cutoff = 5.446 a.u., norm = 1.000 |
|
|
| Real space grid dimensions: ( 48 48 48) |
|
|
| Pseudopotential projectors: |
| Format: qe |
| Element C: |
| Orbital 1: l = 0, cutoff = 1.310 a.u., norm = 1.000 |
| Orbital 2: l = 0, cutoff = 1.310 a.u., norm = 1.000 |
| Orbital 3: l = 1, cutoff = 1.310 a.u., norm = 1.000 |
| Orbital 4: l = 1, cutoff = 1.310 a.u., norm = 1.000 |
|
|
| IO done, total wall time = 0:00:00 |
|
|
| =============================================== |
| Reconstructing PW Hamiltonian to AOs in real space |
| =============================================== |
|
|
| Calculating overlap |
|
|
| Writing overlap matrices to disk |
|
|
| Constructing Hamiltonian operator with 1208 blocks |
| 10%|████ | 121/1208 [00:16<02:26, 7.40it/s] |
| 20%|████████ | 242/1208 [00:29<01:56, 8.31it/s] |
| 30%|████████████ | 363/1208 [00:46<01:50, 7.67it/s] |
| 40%|████████████████ | 484/1208 [01:05<01:40, 7.22it/s] |
| 50%|████████████████████ | 605/1208 [01:21<01:22, 7.35it/s] |
| 60%|████████████████████████ | 726/1208 [01:34<01:01, 7.85it/s] |
| 70%|████████████████████████████ | 847/1208 [01:54<00:50, 7.19it/s] |
| 80%|████████████████████████████████ | 968/1208 [02:09<00:32, 7.35it/s] |
| 90%|████████████████████████████████████ | 1089/1208 [02:25<00:16, 7.42it/s] |
| 100%|████████████████████████████████████████| 1208/1208 [02:40<00:00, 7.51it/s] |
| Done, elapsed time: 161.0s. |
|
|
| Writing Hamiltonian matrices to disk |
|
|
| Job done, total wall time = 0:02:44 |
|
|
|
|
