Dear QE experts,
I am trying to use constraint optimization technique implemented in QE,
but I facing an error. I want to use this technique for my system to fix
more than one bond distances. For simplicity, I tried this technique on CO2
molecule where I constraint one bond initially and It works finely for one
bond, but when I tried to fix more than one bonds, it fails to work. I
found it simply does relaxation without constraining the bond distances if
I try to constraint more than one bond. Is there any solution available for
this? I am attaching my input file with this mail.
&control
calculation='relax'
restart_mode='from_scratch',
prefix='CO2',
pseudo_dir= './pseudo'
outdir='./tmp_CO2'
tstress= .true.
/
&system
ibrav = 1,
celldm(1)= 11.000000,
nat = 3, ntyp = 2,
ecutwfc = 40, ecutrho = 320,
occupations='smearing', smearing='mv', degauss=0.001,
nosym= .true.
/
&electrons
diagonalization = 'david', mixing_mode = 'local-TF',
mixing_beta = 0.1, conv_thr = 1.D-6
startingwfc = 'random'
/
&ions
ion_dynamics = 'damp'
/
ATOMIC_SPECIES
C 1.000 C.pz-n-rrkjus_psl.0.1.UPF
O 1.008 O.pz-n-rrkjus_psl.0.1.UPF
K_POINTS {gamma}
ATOMIC_POSITIONS {angstrom}
C 0.0000000 0.0000000 0.0000000
O 0.0000000 0.0000000 1.5140760
O 0.0000000 0.0000000 -1.5140760
CONSTRAINTS
2
'distance', 1, 2, 3.1
'distance', 1, 3, 2.8
Thank you very much.
Regards
--------------------------------------------
Sourav Mondal
PhD Student
JNCASR , Bangalore
Pin- 560064
India
CO2.in
Description: Binary data
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