Dear Prof. Giannozzi
Thank you for your comments. I will correct the inputs according to your ideas.
Regards
David Foster
Ph.D. Student of Chemistry
On Wed, 4/23/14, Paolo Giannozzi wrote:
Subject: Re: [Pw_forum] fluctuation in SCF energies of
I would increase degauss by at least a factor 10.
The kind of behavior you have is typical of metals
that are not treated as such. degauss=0.001 is
very small and it may not have enough effect.
For a Gamma-only calculation, K_POINTS gamma is
faster (allows the usage of memory- and cpu-saving
On Mon, Apr 21, 2014 at 6:28 AM, David Foster
wrote:
> Thanks Axel
> Yes, in chemistry wee see always the MOs. But in many unknown cases, we
> should calculate the MOs by computations. To use the codes, we need to define
> 2S+1. In quantum chemistry codes we use different spin-multiplicity,
Hi David,
I think you need not consider the spin polarization for this system, which
will accelerate the convergancy.
Cheers,
Yun
On Mon, Apr 21, 2014 at 2:20 AM, David Foster wrote:
> Dear users
>
> I have prepared an input for interaction between CO and Pd(110). I
> optimized 3*3*3 supercell
Thank you again Axel. It was very helpful for me.
Regards
David Foster
Ph.D. Student of Chemistry
On Mon, 4/21/14, Axel Kohlmeyer wrote:
Subject: Re: [Pw_forum] fluctuation in SCF energies of CO adsorbed on Pd110
To: "PWSCF Forum"
Date:
On Mon, Apr 21, 2014 at 12:03 AM, David Foster
wrote:
> Dear Yun
> Thanks for your rapid answer. Considering your answer, I have two more
> questions:
>
> 1- In the system I have carbon monoxide. carbon atom has 4 electron in its
> valance. between O and C there is a triple bond. So, carbon
Thanks Axel
Yes, in chemistry wee see always the MOs. But in many unknown cases, we should
calculate the MOs by computations. To use the codes, we need to define 2S+1. In
quantum chemistry codes we use different spin-multiplicity, and we choose each
one that give smaller energy. What about
Dear Yun
Thanks for your rapid answer. Considering your answer, I have two more
questions:
1- In the system I have carbon monoxide. carbon atom has 4 electron in its
valance. between O and C there is a triple bond. So, carbon may have one
unpaired electron that needs spin-polarization defined.
Dear users
I have prepared an input for interaction between CO and Pd(110). I optimized
3*3*3 supercell of Pd bulk, and then cleaved a 110 surface and constructed a
slab. I inserted CO molecule which has been optimized with QE5.0.2 in it. Now,
I try to optimize this mixed system (CO+Pd(110)).
