[QE-users] Problem with constraint optimization
Levin Rojas, Natalia
natalia.levin at cec.mpg.de
Mon Aug 16 10:03:25 CEST 2021
Dear All,
I am using v. 6.7 and would like to perform a geometry optimization with a constraint distance. The job runs but directly at the first step, the desired constraint distance is changed from the chosen value. Could you please let me know what mistake I am doing? I send you here below my input.
Thank you very much in advance,
All the best,
Dr. Natalia Levin Rojas
Molecular Catalysis
Max Planck Institute for Chemical Energy Conversion
Muelheim an der Ruhr, Germany
&CONTROL
calculation = 'relax' ! atoms relax
forc_conv_thr = 1.00000e-03 ! default is 1.0e-3
etot_conv_thr = 1.0e-3 ! default is 1.0e-4
max_seconds = 1.3e+07
nstep = 200
tprnfor = .true. ! default for vc relax. calculates forces
tstress = .true. ! default for vc relax. calculates stress
pseudo_dir = '/home/levin-rojas/pseudopot'
/
&SYSTEM
a = 1.10912e+01
c = 3.71834e+01
ecutrho = 448
ecutwfc = 36
ibrav = 4
nat = 77
nspin = 2
ntyp = 4
degauss = 0.04
occupations = 'smearing'
smearing = 'marzari-vanderbilt'
starting_magnetization(1) = 2.00000e-01
/
&ELECTRONS
conv_thr = 1.00000e-06 ! default is 1.0e-6
electron_maxstep = 300
mixing_beta = 0.7
mixing_mode = 'local-TF'
startingpot = "atomic"
startingwfc = "atomic+random"
/
&IONS
ion_dynamics = "damp" ! necessary to do the constraint opt
/
&CELL
cell_dofree = "ibrav"
/
K_POINTS {automatic}
3 3 1 0 0 0
ATOMIC_SPECIES
Pd 106.42000 Pd.pbe-n-kjpaw_psl.1.0.0.UPF.txt
C 12.011 C.pbe-n-kjpaw_psl.1.0.0.UPF.txt
O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF.txt
H 1.0079 H.pbe-kjpaw_psl.1.0.0.UPF.txt
ATOMIC_POSITIONS {angstrom}
Pd 1.386432200 0.800457744 21.809313990 0 0 0
Pd 4.159235351 0.800467089 21.809295672 0 0 0
Pd 6.931951648 0.800467089 21.809295672 0 0 0
Pd 9.704754800 0.800457744 21.809313990 0 0 0
Pd 0.000000000 3.201786068 21.809302318 0 0 0
Pd 2.772842367 3.201770400 21.809295672 0 0 0
Pd 5.545594000 3.201750000 21.809283258 0 0 0
Pd 8.318345632 3.201770400 21.809295672 0 0 0
Pd -1.386407086 5.603057754 21.809296351 0 0 0
Pd 1.386407086 5.603057754 21.809296351 0 0 0
Pd 4.159200016 5.603013509 21.809295672 0 0 0
Pd 6.931986984 5.603013509 21.809295672 0 0 0
Pd -2.772765764 8.004356966 21.809302318 0 0 0
Pd -0.000000000 8.004385491 21.809296351 0 0 0
Pd 2.772765764 8.004356966 21.809302318 0 0 0
Pd 5.545594000 8.004335509 21.809313990 0 0 0
Pd -0.000000000 1.600894986 19.526857278 0 0 0
Pd 2.772834299 1.600896535 19.526825114 0 0 0
Pd 5.545594000 1.600896794 19.526796516 0 0 0
Pd 8.318353700 1.600896535 19.526825114 0 0 0
Pd -1.386420505 4.002198314 19.526822830 0 0 0
Pd 1.386420505 4.002198314 19.526822830 0 0 0
Pd 4.159213874 4.002177102 19.526796516 0 0 0
Pd 6.931973126 4.002177102 19.526796516 0 0 0
Pd -2.772799320 6.403475352 19.526822830 0 0 0
Pd -0.000000000 6.403500000 19.526824890 0 0 0
Pd 2.772799320 6.403475352 19.526822830 0 0 0
Pd 5.545594000 6.403456929 19.526825114 0 0 0
Pd -4.159177692 8.804803007 19.526857278 0 0 0
Pd -1.386377815 8.804827333 19.526822830 0 0 0
Pd 1.386377814 8.804827333 19.526822830 0 0 0
Pd 4.159177691 8.804803007 19.526857278 0 0 0
Pd 0.000000000 0.000000000 17.263979000 0 0 0
Pd 5.545594000 0.000000000 17.263979000 0 0 0
Pd 8.318391000 0.000000000 17.263979000 0 0 0
Pd -1.386398000 2.401313000 17.263979000 0 0 0
Pd 1.386398000 2.401313000 17.263979000 0 0 0
Pd 4.159195000 2.401313000 17.263979000 0 0 0
Pd 6.931992000 2.401313000 17.263979000 0 0 0
Pd -2.772797000 4.802625000 17.263979000 0 0 0
Pd 0.000000000 4.802625000 17.263979000 0 0 0
Pd 2.772797000 4.802625000 17.263979000 0 0 0
Pd 5.545594000 4.802625000 17.263979000 0 0 0
Pd -4.159195000 7.203938000 17.263979000 0 0 0
Pd -1.386398000 7.203938000 17.263979000 0 0 0
Pd 1.386398000 7.203938000 17.263979000 0 0 0
Pd 4.159195000 7.203938000 17.263979000 0 0 0
Pd -2.772797000 9.605250000 17.263979000 0 0 0
Pd 1.386398000 0.800438000 15.000000000 0 0 0
Pd 4.159195000 0.800438000 15.000000000 0 0 0
Pd 6.931992000 0.800438000 15.000000000 0 0 0
Pd 9.704789000 0.800438000 15.000000000 0 0 0
Pd 0.000000000 3.201750000 15.000000000 0 0 0
Pd 2.772797000 3.201750000 15.000000000 0 0 0
Pd 5.545594000 3.201750000 15.000000000 0 0 0
Pd 8.318391000 3.201750000 15.000000000 0 0 0
Pd -1.386398000 5.603063000 15.000000000 0 0 0
Pd 1.386398000 5.603063000 15.000000000 0 0 0
Pd 4.159195000 5.603063000 15.000000000 0 0 0
Pd 6.931992000 5.603063000 15.000000000 0 0 0
Pd -2.772797000 8.004375000 15.000000000 0 0 0
Pd 0.000000000 8.004375000 15.000000000 0 0 0
Pd 2.772797000 8.004375000 15.000000000 0 0 0
Pd 5.545594000 8.004375000 15.000000000 0 0 0
C 2.569581274 4.262015096 23.911043698
C 1.916693140 2.992142102 23.888676106
C 0.481232086 3.261641254 23.902443593
O 0.303341684 4.617992215 24.265783041
C 1.513628397 5.253724504 23.970352699
H 3.596662689 4.460196821 24.209001720
H 2.345491651 2.045541651 24.215478972
H -0.235852934 2.608065467 24.402826828
C 1.570447427 6.695203635 24.148240883
O 2.633688322 7.375338373 24.052603816
H 0.605783872 7.168661910 24.434508797
H 3.876825848 7.047254226 23.498555186
H 5.664056192 4.668696675 22.676035843
CONSTRAINTS
1
'distance', 74, 76, 1.400
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