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소프트웨어 (계산용 프로그램)/Quantum Espresso

[Quantum Espresso] Water molecule

by UltraLowTemp-Physics 2021. 4. 5.
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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

Fig.1 Left: the initial state. Right: the final state  

 

  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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