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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 1184 blocks |
| 10%|████ | 119/1184 [00:18<02:46, 6.38it/s] |
| 20%|████████ | 238/1184 [00:31<02:03, 7.68it/s] |
| 30%|████████████ | 357/1184 [00:47<01:46, 7.73it/s] |
| 40%|████████████████ | 476/1184 [01:03<01:33, 7.57it/s] |
| 50%|████████████████████ | 595/1184 [01:21<01:21, 7.24it/s] |
| 60%|████████████████████████ | 714/1184 [01:35<01:02, 7.49it/s] |
| 70%|████████████████████████████▏ | 833/1184 [01:53<00:48, 7.20it/s] |
| 80%|████████████████████████████████▏ | 952/1184 [02:10<00:32, 7.16it/s] |
| 90%|████████████████████████████████████▏ | 1071/1184 [02:24<00:15, 7.51it/s] |
| 100%|████████████████████████████████████████| 1184/1184 [02:39<00:00, 7.42it/s] |
| Done, elapsed time: 159.5s. |
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| Writing Hamiltonian matrices to disk |
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| Job done, total wall time = 0:02:43 |
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