000
So, I have to copy all coordinates into a new input to run it
"from_scratch", then it will run normally, terminate after a lot of
iterations.
Anything wrong with my input file?
A compilation error? Or it just means that the convergence has been reached?
Regards,
Xijun W
Hi,
You are right. Tests should be done. I was suggesting "start" from
gamma k-points to make a quick relaxation. After this, relaxation with
larger k-points could be followed if necessary.
Regards,
Xijun
On Thu, Sep 8, 2011 at 7:35 PM, WF wrote:
> Is it good enough to relax an arbitrary
On Thu, Sep 8, 2011 at 10:26 AM, Elie Moujaes
wrote:
> Hello Xijun,
Hello Elie,
> I did not send the e-mail twice intentionally. There was a problem with my
> e-mail and it kept giving me an error about problems with Windows hotmai
> hence why it was sent twice without me knowing except now
Hi, Elie,
Please do not repeat sending the same message to the mail list. Also,
people will be more happy to help you if you keep your mail neat by
removing all the unnecessary blank lines in the input file.
Regards,
Xijun
On Wed, Sep 7, 2011 at 3:28 PM, Elie Moujaes
wrote:
> Dear all,
>
>
>
On Wed, Sep 7, 2011 at 3:28 PM, Elie Moujaes
wrote:
> Dear all,
>
Dear Elie,
>
> I am relaxing a 60 atom supercell (graphene grain boundary) to make the
> total force on atoms mainly 0.001 Ry/au. However the vc-relax stopped after
> 4 days of execution and without reaching the desired force
Thanks Paolo.
If this is true, then the 'final coordinates' is not actually final.
-Xijun
On Wed, Sep 7, 2011 at 11:45 AM, Paolo Giannozzi
wrote:
> Most likely the damped dynamics algorithm updates the
> atomic positions one last time before printing them
>
> P.
> ---
> Paolo Giannozzi, Dept
On Wed, Sep 7, 2011 at 4:54 AM, Paolo Giannozzi
wrote:
>
> On Sep 7, 2011, at 1:35 , Xijun Wang wrote:
>
>> There is an extra "ATOMIC_POSITIONS" section after the "final
>> coordinates". It is neither the final coordinates
>
> why are you sa
ing
coordinates, nor cystal coordinates. What's that? See below the output
file. I'd appreciate it if someone can tell me where to find the
explanation to the output file in the manual. I have searched the
maillist and manual online but find no answer.
Xijun Wang
--
Department of Chemistry and Bio
