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Reference: https://www.youtube.com/watch?v=qth17pYTnw4&list=PLGntAYRT8AVmQMyurFoncyOdHljqeGU_R&index=5
1. Purpose of calculation
Calculation of the bond length and bond angle of H20 molecule
2. Code
1) Input file: H2O.in
python
접기&control calculation = 'relax' prefix = 'h2o' pseudo_dir = '/opt/q-e-qe-6.7.0/SSSP_precision_pseudos/' etot_conv_thr = 1.0e-5 forc_conv_thr = 1.0e-4 / &system ibrav = 1, celldm(1) = 10, nat = 3, ntyp = 2, ecutwfc = 25 / &electrons conv_thr = 1.0e-8 / &ions ion_dynamics ='bfgs' / ATOMIC_SPECIES H 1.00784 H_ONCV_PBE-1.0.oncvpsp.upf O 15.999 O.pbe-n-kjpaw_psl.0.1.UPF ATOMIC_POSITIONS (angstrom) O 0.00 0.00 0.00 H -1.00 0.01 0.02 H 1.00 0.01 0.03 K_POINTS (automatic) 1 1 1 0 0 0
3. Results
Reference | Results from Xcrysden | Error (%) | |
The bond Length | 0.9584 Å | 0.9994 Å | 4.27 |
The bond angle | 104.45 deg | 101.112 deg | 3.19 |
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