Thanks Dr. Sanjeev for the useful link
On Thu, Mar 6, 2014 at 10:28 AM, Sanjeev Gupta wrote:
> Hi
>
> For bulk modulus, energy Vs lattice const., is always welcome.
> Otherway, there are lot of discussions on PWSCF forum, as one of by Prof.
> Eduardo Menendez.
>
>
>
> http://exciting.wdfiles.com
Hi
For bulk modulus, energy Vs lattice const., is always welcome.
Otherway, there are lot of discussions on PWSCF forum, as one of by Prof.
Eduardo Menendez.
http://exciting.wdfiles.com/local--files/lithium-energy-vs-strain-calculations/elastic-paper.pdf
and http://exciting-code.org/elastic
dow
Dear QE users
I am calculating the bulk modulus using the ev.x executable. The bulk
modulus obtained is extremely sensitive to the number of data i use in the
lattice parameter vs energy table. if i use three values a-x, a, a+x, where
a is the equilibrium lattice parameter and x is 0.01 or 0.02
it seems that you don't know how bulk modulus is actually calculated.
It is -V(d^2E/dV^2). So you need to vary the volume, calculate total
energy then fit the data to equation of states (I think ev.f90 do this
job, I am not so sure. But in any case, you can always fit these data
to equation of stat
Hi Tram,
To use ev.x, you need a file with the lattice constants and total energies
tabulated.
Here is a shell script that will take an input file, adjust the lattice
parameter over a small range (+/- 2% in my example) and collect the lattice
parameters and total energies in an file I call ev.
Physics Department, Moscow State Institute of Steel & Alloys,
Russia,
isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
From: Tram Bui
To: PWSCF Forum
Sent: Tue, January 4, 2011 11:06:44 PM
Subject: [Pw_forum] Bulk Modulus Calculation
Hi All,
Hope ever
Hi All,
Hope everyone had great holidays, I had a question before regarding the
Bulk Modulus calculation (ev.f90) But I'm having hard time understand the
file and don't know how to use the ev.f to help me calculate the bulk
modulus if I have an input file is like below and the structure is zi
ev.f90 and ev.x should be in [WHEREEVER IT IS]espressso-X/pwtools/
ev.x can be also found in [WHEREEVER IT IS]espressso-X/bin
If you can not find executable file of ev.x, you should make it with:
$ cd [WHEREEVER IT IS]espressso-X/
$ make tools
--
Du
Dear All,
Hope everyone is having a great Holiday. would you please help me out
with this, I'm looking for the "ev.f" that help to calculate the bulk
modulus of a material. But I couldn't find it any where, please let me know
where and how I can find that and use it to calculate for the bulk mo
