The reason of negative frequencies are :
1. Look you pseudopotential perhaps use another and see.
2. Your structure is not well optimized.
and many...
wishes
sanjeev
On Sun, Dec 13, 2015 at 8:02 PM, Barnali Bhattacharya <
barnalidgbh...@gmail.com> wrote:
> Dear Sir/Madam
>
>
>
> I am a quantum
Dear pw_forum users,I am trying to plot the density of wannier functions
with cp.x. I couldn't find any example, can someone provide me a sample input
file? Mine that is edited according to the input parameters description seem
not correct. Thank you very much.
Best regard, Jinfan
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Dear Sir/Madam
I am a quantum espresso user and interested in phonon calculation of BN
doped two dimensional system. For these first of all I have checked the ecut
off convergence and taking this ecutwfc value checked the K-point
convergence. After taking this ecutwfc and k-point value, I have o
Hello Everyone,
In trying to validate the computational methods and configuration of my
system for a desired study, the adsorption energies I obtained upon
computation seems to be about twice the value of what i was expecting.
This is adsorption of CO on nickel surface sites on Ni-111 surface
str
