I managed to converge the calculation. There was an error on the structure
caused by the software that I used. Without your help I couldn't have seen
it. Your advices regarding convergence will also be very helpful.
Thanks,
Sergi
2015-02-03 15:40 GMT+01:00 Sergi Vela :
> Thank you all for your s
Thank you all for your suggestions, you've given me a lot to work on!
I'll let you know about the results.
Cheers,
Sergi
2015-02-03 15:00 GMT+01:00 xiaochuan Ge :
> There is another easier solution but I have never tested. The default
> startingwfc is "atomic + random", instead one could try to
There is another easier solution but I have never tested. The default
startingwfc is "atomic + random", instead one could try to use "random".
===
Dr. Xiaochuan Ge (Giovanni)
Center for Functional Nanomaterials
Brookhaven national laboratory
===
On 3 February 2015
Dear all,
I'm just curious about Xiaochuan's solution. It would be Interesting and
useful to be able to specify the initial configuration in such a flexible
way. As I understand from experience in other codes, it's trivial to set up
the occupation for the whole system, however rather than for sepa
Dear Sergi Vela,
I have encountered similar problems before. To solve your trouble I think
the main question is: what is the converged electronic configuration you
are expecting?
I notice that your system is made by a gold slab plus a C2S3N3 molecule.
The latter being isolated contains odd number
Dear Guido and Giuseppe,
Thank you both for your replies.
The structure should be ok, it represents an organic molecule between 2
gold electrodes. You should get something like the image I attach (do
you?). It is a rather standard scheme, as you may also see in:
http://pubs.acs.org/doi/abs/10.10
Dear Sergi
It seems that you bounce between more than one electronic configuration at
every scf step. This is far from uncommon in the case of molecular open
shell systems. :-(
I can add one or two things to Guido's good advice.
> I've tried several tricks to try to improve electronic structure
Dear Sergi Vela,
are you really sure about input coordinates?
I executed "xcrysden --pwi Test.input" and found a rather strange structure!
Also, do you really need to use ibrav=0 with the axes as you defined? It
the substrate is Au(111) you could use a more symmetric unit cell.
Then: k-point me
Hi all,
I'm having a lot of troubles in modeling the adsorption of molecules on
surfaces. I've quite a lot of experience with QE when working with crystals
made of open-shell molecules but I'm not familiar with the description of
metal surfaces.
First of all, I'm using Qespresso v.5.1.1
I succee
