File size: 2,745 Bytes
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==============================================================================
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 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.
Writing Hamiltonian matrices to disk
Job done, total wall time = 0:02:41
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