Dear usersI want to minimize the forces for Pt111 surface. I want to restrict
the structure by minimizing the forces for first two layers and keeping the
other layers bulk-like. Please some one can help me how to change case.inM
file. Should I make some numbers equal to zero?Looking forward
rega
Dear Wien2k community,
I would like to know if it is reasonable to use YS-PBE0 (HSE) hybrid
functional in a structure optimized with GGA-PBE. In other words, I would
like to know if the expected effect of the hybrid functional on the Energy
x Volume curve given by the correspondent semilocal fu
Hi,
In general, mixing Hartree-Fock with a semilocal functional has
an effect on the volume. See Table III in
http://journals.aps.org/prb/abstract/10.1103/PhysRevB.83.235118
Should you neglect this effect or not, depends on its importance
for the conclusions of your paper.
F. Tran
On Thursday
Dear Prof. Tran,
Thank you very much for your help !
All the best,
Luis
2016-07-14 8:46 GMT-03:00 :
> Hi,
>
> In general, mixing Hartree-Fock with a semilocal functional has
> an effect on the volume. See Table III in
> http://journals.aps.org/prb/abstract/10.1103/PhysRevB.83.2
Your question is based upon a common misunderstanding of minimizing forces.
You are thinking that the time to optimize depends upon the number of
positions (3*Number of Pt atoms that move) which is wrong. With PORT it
scales as the number of clusters of phonon frequencies and weakly with the
width
Your question is based upon a common misunderstanding of minimizing
forces. You are thinking that the time to optimize depends upon the
number of positions (3*Number of Pt atoms that move) which is wrong.
With PORT it scales as the number of clusters of phonon frequencies and
weakly with the width
Dear Stefan,
You will in fact gain very little by artificially constraining the center.
Let me expand upon my first response, with a simplified "toy-model" explanation.
Suppose we transform the complex Pt (111) problem "somehow" to a
simpler one by a transformation of the positions such that the
Dear Stefan,
Resending with a couple of typos corrected:
You will in fact gain very little by artificially constraining the center.
Let me expand upon my first response, with a simplified "toy-model" explanation.
Suppose we transform the complex Pt (111) problem "somehow" to a
simpler one by a
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