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| ============================================================================== |
| Program HPRO |
| Author: Xiaoxun Gong (xiaoxun.gong@gmail.com) |
| ============================================================================== |
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| 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. |
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| 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 |
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| Real space grid dimensions: ( 48 48 48) |
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| 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 |
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| IO done, total wall time = 0:00:00 |
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| =============================================== |
| Reconstructing PW Hamiltonian to AOs in real space |
| =============================================== |
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| Calculating overlap |
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| Writing overlap matrices to disk |
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| Constructing Hamiltonian operator with 1196 blocks |
| 10%|████ | 120/1196 [00:13<02:01, 8.88it/s] |
| 20%|████████ | 240/1196 [00:34<02:20, 6.79it/s] |
| 30%|████████████ | 360/1196 [00:49<01:57, 7.12it/s] |
| 40%|████████████████ | 480/1196 [01:06<01:39, 7.20it/s] |
| 50%|████████████████████ | 600/1196 [01:23<01:23, 7.13it/s] |
| 60%|████████████████████████ | 720/1196 [01:36<01:02, 7.66it/s] |
| 70%|████████████████████████████ | 840/1196 [01:55<00:49, 7.21it/s] |
| 80%|████████████████████████████████ | 960/1196 [02:11<00:32, 7.30it/s] |
| 90%|████████████████████████████████████ | 1080/1196 [02:26<00:15, 7.54it/s] |
| 100%|████████████████████████████████████████| 1196/1196 [02:37<00:00, 7.57it/s] |
| Done, elapsed time: 157.9s. |
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| Writing Hamiltonian matrices to disk |
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| Job done, total wall time = 0:02:41 |
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