Hi Songjun,
Try this combination. In the CONTROL file, put:
nve
zero
cap 1000.0
timestepstep 0.00001 (something small)
equilibration step 100000
step 10000
scale every 1
This sets temperature to 10K. Make sure you are doing equilibration step larger than step.
Then progressively increase cap and timestep and eventually remove zero directive.
Set the temperature low at 50K, then eventually move up to the desire temperature.
regards
chin yong
________________________________
From: DL_POLY Mailing List <[log in to unmask]> on behalf of Alin Marin Elena <[log in to unmask]>
Sent: 13 June 2018 13:46:34
To: [log in to unmask]
Subject: Re: relax water molecules
it is difficult to say without seeing the input files.
I will use variable timestep instead of timestep
try to have a longer equilibration period
try an optimisation or a low temperature equilibration then increase temperature.
see if the cell needs relaxing.
Alin
Without Questions there are no Answers!
______________________________________________________________________
Dr. Alin Marin ELENA
http://alin.elena.space/<http://alin.elenaworld.net/>
______________________________________________________________________
On 13 June 2018 at 13:16, Hou, Songjun <[log in to unmask]<mailto:[log in to unmask]>> wrote:
Thanks for your reply.
I have modified the ‘shake’ parameter based on the manual. But the error is still there. I was wondering how to relax
a structure which is far to the equilibrium structrure.
Best wishes,
Songjun
From: DL_POLY Mailing List <[log in to unmask]<mailto:[log in to unmask]>> On Behalf Of [log in to unmask]<mailto:[log in to unmask]>
Sent: Wednesday, June 13, 2018 11:01 AM
To: [log in to unmask]<mailto:[log in to unmask]>
Subject: Re: relax water molecules
Dear user,
You can find relative helps in the DL_POLY 4 manual at Appendix D about your errors.
________________________________
[log in to unmask]<mailto:[log in to unmask]>
From: Hou, Songjun<mailto:[log in to unmask]>
Date: 2018-06-13 07:00
To: DLPOLY<mailto:[log in to unmask]>
Subject: relax water molecules
Dear all,
I want to relax water molecules with a crystal structure (initial structure shown as following first picture) to the equilibrium structure of water with NVE. However, dl_poly will stop due to
Rattle algorithm failed to converge, plz see second picture from OUTPUT file. Any help is appreciated. PS. I have tried to modify ‘shake’ and ‘mxshak’ parameters. But did not work.
[cid:image001.png@01D40318.BB194180][cid:image002.png@01D40318.BB194180]
Best wishes,
Songjun
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