Dear user QE.
I'm using cp.x to perform molecular dynamics of one of bulk water molecules
with asparagine.
Following protocol, I minimized the function of wave electronics with
stationary nuclei.
However, in the second stage, during the optimization of the geometry (with
damp for electrons and ions)?
the water molecules take a non-real geometry, in which one side of the
molecule, the OH distance becomes 1.98 angstrorn (A).
The opposite side, has the normal size of the bond which is 0.97 A. I confess
that since I started using it very often,?
and sometimes does not, but do not know why that. Sometimes change is
functional and that resolved, sometimes not.
Incoherent bond distances of water after geometry optmization ?>>>>> ?
H------------------O -----------H
(sorry by bad graphic) ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
? ? ? ? ? ? ? ? ? ? ? ? ?| 1.98 A| ? ? ? |0.97 A|
Can someone help me??
Put my input to be analyzed.
&CONTROL
? title = 'Asp0s'
? calculation = 'cp',
? restart_mode = 'restart',
? ndr = 51 ? ? ?!already minimized wf with sd for electrons and ions=none.
? ndw = 52,?
? nstep ?= 50000,
? iprint = 1,?
? isave ?= 10,
? tstress = .TRUE.,
? tprnfor = .TRUE.,
? dt ? ?= 5.0d0,
? etot_conv_thr = 1.d-8,
? ekin_conv_thr = 1.d-4,
? forc_conv_thr = 1.d-4,
? prefix = 'asp'
? pseudo_dir = 'pseudo/'
? outdir = './'
/
&SYSTEM
? ibrav = 1,?
? celldm(1) = 20,?
? celldm(2) = 0.0,?
? celldm(3) = 0.0,?
? celldm(4) = 0.0,?
? celldm(5) = 0.0,?
? celldm(6) = 0.0,?
? nat ?= 122,
? ntyp = 4,
? ecutwfc = 70.0,
/
&ELECTRONS
? emass = 400.d0,
? emass_cutoff = 2.5d0,
? orthogonalization = 'ortho',
? electron_dynamics = 'damp',
? electron_damping = 0.1
? ortho_max = 500,
? !electron_temperature = 'not_controlled',
? !electron_velocities = 'zero'
/
&IONS
? ion_dynamics = 'damp',
? ion_damping = 0.01,
? !ion_nstepe = 10,
? !ion_temperature = 'nose',
? !tempw = 350,
? !fnosep = 70,
? !ion_velocities = 'zero'
/
ATOMIC_SPECIES
?O 16.0d0 ?O.pbe-hgh.UPF
?H 1.0d0 ? H.pbe-hgh.UPF?
?C 12.0d0 ?C.pbe-hgh.UPF?
?N 14.0d0 ?N.pbe-hgh.UPF
ATOMIC_POSITIONS {angstrom}
? ?C ? ? -0.244144 ? ? 1.783022 ? ?-1.335832?
? ?C ? ? -2.567204 ? ?-0.241389 ? ? 5.783803?
? ?N ? ? -1.038197 ? ?-1.652589 ? ? 5.418683?
? ?C ? ? -6.336078 ? ?-1.532299 ? ?-1.532562?
? ?O ? ? -5.122808 ? ?-0.424258 ? ?-2.279843?
? ?N ? ? ?3.987336 ? ? 0.412822 ? ?-1.692063?
? ?C ? ? ?0.552282 ? ?-0.043486 ? ? 0.368085?
? ?O ? ? ?1.73575 ? ? ?0.043368 ? ? 0.476670?
? ?O ? ? ?1.126133 ? ?-1.181319 ? ? 1.757325?
? ?H ? ? -0.844512 ? ?-1.781630 ? ?-0.580034?
? ?H ? ? -1.992345 ? ?-1.968023 ? ? 0.581635?
? ?H ? ? -1.547999 ? ?-0.018973 ? ? 1.618910?
? ?H ? ? -1.017864 ? ? 1.793541 ? ? 0.067225?
? ?H ? ? -2.180408 ? ? 0.669590 ? ?-0.675764?
? ?H ? ? ?1.490782 ? ? 1.185685 ? ?-2.387313?
? ?H ? ? ?1.070763 ? ? 1.992771 ? ?-0.909308?
? ?H ? ? ?0.490233 ? ?-1.888235 ? ? 1.458829?
? ?O ? ? ?5.160929 ? ? 1.400891 ? ?-4.018523?
? ?H ? ? ?5.585303 ? ? 1.845186 ? ?-4.767840?
? ?H ? ? ?5.903707 ? ? 1.074826 ? ?-3.488501?
? ?O ? ? ?6.523016 ? ?-2.630620 ? ?-1.333026?
? ?H ? ? ?6.731773 ? ?-1.730291 ? ?-1.624223?
? ?H ? ? ?6.238875 ? ?-2.519196 ? ?-0.413345?
( ........)
Alex.
Thanks to all.
-------------- next part --------------
An HTML attachment was scrubbed...
URL:
http://pwscf.org/pipermail/pw_forum/attachments/20131128/25af3b94/attachment.html
