Dear Sergi,
First of all I have to say that I am not expert on your subject. Nevertheless I
have realised some discrepancies in your input file against to my knowledge.
If you use tot_magnetization then starting_magnetization is becoming a useless
parameter.
I draw your input in XCrySDen and t
Dear all,
could somebody probably help me to generate a fully relativistic PAW
pseudopotential for titanium or at least give some tips where to find
one? Thank you very much in advance.
With kind regards,
Vladislav Borisov
Institute of Theoretical Physics
Goethe University Frankfurt a.M.
Max-von
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
dear Xu
looks like that the calculation in one of the cells you are using (or maybe
both) is not converged with the size of the cell.
The linear response calculation of U is only sensitive to the distance and
the number of neighbors. As long as the supercell you are using guarantees
that each Fe (
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