Dear all,
I was wondering if someone could show the procedure of calculating the bulk
modulus for a material in Quantum Espresso (for instance zeolite).
Best,
Amir M. Mofrad
Graduate Research Assistant
Chemical Engineering Department
University of Missouri
how can one calculate bulk modulus and elastic constants with tempertaure
by quantum espresso code
b d sahoo reserch scholar
barc mumbai
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using the quasi-harmonic approximation, or constant-pressure ab-initio
molecular dynamics (*) - SB
(*) if you want a more articulated answer, may I expect a more articulated and
well-thought question?
On Aug 23, 2011, at 1:46 PM, bhabya sahoo wrote:
> how can one calculate bulk modulus and el
i want this by quasi harmonic approximation
On Tue, Aug 23, 2011 at 12:07 PM, Stefano Baroni wrote:
> using the quasi-harmonic approximation, or constant-pressure ab-initio
> molecular dynamics (*) - SB
>
> (*) if you want a more articulated answer, may I expect a more articulated
> and well-tho
?Dear Bhabya Sahoo,
we did such a calculations in the case of Garphene and h-Boron-Nitride, but
the manuscript does not publish until know. After the publication we are
pleased to inform you and send a copy of the manuscript and our input files.
On Tue, Aug 23, 2011 at 11:39 PM, bhabya sahoo wro
Dear Quantum users
I tried to calculate the Bulk modulus B of BaF2 compound for 3 cubic
phases, orthorhombic and hexagonal, using ev.x command, the cubic structure
gives B = 50GPa the same for the hexagonal phase, while the orthorhombic
structure does not exist.
B is underestimated compared to othe
Do what every graduate student (or mature researcher, for that matter) should
do: check the accuracy and robustness of your calculation wrt the relevant
numerical parameters (PW basis set, k-point grid, and the like). SB
On 23 Sep 2014, at 22:51, Halima Zaari wrote:
> Dear Quantum users
> I tr
On 19/07/2016 15:30, Mofrad, Amir Mehdi (MU-Student) wrote:
> Dear all,
>
>
> I was wondering if someone could show the procedure of calculating the
> bulk modulus for a material in Quantum Espresso (for instance zeolite).
>
>
> Best,
>
>
Hi Amir,
what about google? E.g.
http://146.141.41.27/Tu
Hello,
it is explained in detail during the lectur of the second day of this school:
http://media.quantum-espresso.org/santa_barbara_2009_07/
kind regards
On Tuesday, July 19, 2016 1:30:53 PM CEST Mofrad, Amir Mehdi (MU-Student)
wrote:
> Dear all,
>
>
> I was wondering if someone could show th
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
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
Dear all
I"m calculating bulk modulus for a system with PWscf. As you know Etot unit
is Ry and V unit is a,u.^3.
how can I find (K0 and K'0) bulk modulus in Gpa unit.
Thanks
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Maybe 14722 GPa/(Ry/au.^3). You can translate Ry and au to J and meter
yourself.
2009/4/11 Mansoureh Pashangpour
> Dear all
> I"m calculating bulk modulus for a system with PWscf. As you know Etot unit
> is Ry and V unit is a,u.^3.
> how can I find (K0 and K'0) bulk modulus in Gpa unit.
> Thanks
Thank for your quick reply
On Sat, Apr 11, 2009 at 1:11 PM, ??? wrote:
> Maybe 14722 GPa/(Ry/au.^3). You can translate Ry and au to J and meter
> yourself.
>
> 2009/4/11 Mansoureh Pashangpour
>
>> Dear all
>> I"m calculating bulk modulus for a system with PWscf. As you know Etot
>> unit is Ry
On Sab, Aprile 11, 2009 10:04, Mansoureh Pashangpour wrote:
> Dear all
> I"m calculating bulk modulus for a system with PWscf. As you know Etot
> unit
> is Ry and V unit is a,u.^3.
> how can I find (K0 and K'0) bulk modulus in Gpa unit.
> Thanks
in the pwtools directory there is a small uti
renzo Paulatto wrote:
> From: Lorenzo Paulatto
> Subject: Re: [Pw_forum] bulk modulus unit
> To: "PWSCF Forum"
> Date: Saturday, April 11, 2009, 2:07 PM
> On Sab, Aprile 11, 2009 10:04, Mansoureh Pashangpour wrote:
> > Dear all
> > I"m calculating
"units" [ http://en.wikipedia.org/wiki/Units_(Unix) ] is your friend
$ units
2445 units, 71 prefixes, 33 nonlinear units
You have: 1 rydberg/bohrradius^3
You want: gigapascal
* 14710.505
/ 6.7978632e-05
With the Ubuntu version, at least, using "au" instead of "bohrradius"
prod
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
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 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
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
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,
mayb this is a stupid question but i wonder if is it possible to
calculate bulk modulus under different pressures? or is it meaningless.
i have seen some articles that gives pressure vs. bulk modulus data. but
it confuses me.
thanks
--
Dr.Bahadir Altintas
* Dept. of Chemistry
SUNY Buff
Why not? Bulk modulus is just the second derivative of the energy wrt volume
(modulo some appropriate definition). Don't be fooled by names. If you are
guided by concepts, rather than by names, it should be pretty clear what can be
calculated and what cannot. If it's the second derivative of the
Dear Bahadir
The bulk modulus is -V(dP/dV). You may perform several vc-relax
calculations with different P targets and construct your P(V) curve.
Then you may calculate the derivative of the curve at a given P value.
HTH
Giuseppe
Giuseppe Mattioli
ISM-CNR
Italy
Quoting bahadir :
> hi,
> ma
thanks for quick,
i just tried a quick calculation for my curiosity on this. i just
optimized a fcc structure under 100GPa pressure also under 0GPa
i calculated bulk modulus for 0GPa system by changing equilibrium
celldm(1) in range of -10% and +10% and calculatin energy. and used ev.x
for fi
Dear Bahdir:
> i just tried a quick calculation for my curiosity on this. i just optimized
> a fcc structure under 100GPa pressure also under 0GPa
> i calculated bulk modulus for 0GPa system by changing equilibrium celldm(1)
> in range of -10% and +10% and calculatin energy. and used ev.x for f
thank you for the explanation,
it is really helpfull
bahadir
On 02/27/2012 07:24 AM, Stefano Baroni wrote:
> Dear Bahdir:
>
>> i just tried a quick calculation for my curiosity on this. i just
>> optimized a fcc structure under 100GPa pressure also under 0GPa
>> i calculated bulk modulus for 0G
Dear all,
I am trying to calculate the bulk modulus of single crystal Pentacene which
has a triclinic unit cell with 72 atoms. Starting from an optimized
structure, with ibrav = 14 (corresponding to triclinc structure), I
performed a series of SCF calculations. I changed one of the lattice
consta
Dear all,
I deal with the cell optimization and the equation of states of the
trigonal structures (especially, GeO2). To get the optimized structure, I
started from the experimental structure and performed a series of the relax
calculations with "relax" keyword to it. During the relax calculations,
Dear PWSCF users
i wants to calculate equilibrium lattice parameter, bulk modulus in
orthorhombic structure.
i have calculated energies corresponding to different lattice constants, but
in ev.x program there is no option for orthorhombic structure.
so how to calculate bulk modulus and its pressure
On 15.12.2015 15:23, VARSHA RANI wrote:
> Dear all,
>
> I am trying to calculate the bulk modulus of single crystal Pentacene
> which has a triclinic unit cell with 72 atoms. Starting from an
> optimized structure, with ibrav = 14 (corresponding to triclinc
> structure), I performed a series of
Kondrin, thank you so much for your quick response. But I want to discuss
some more things. I need only bulk modulus not shear modulus. Instead
I need deformation potential also.
So your suggestion of calculating the bulk modulus from the energy difference
between the optimized structure at normal
On 16.12.2015 13:14, VARSHA RANI wrote:
> Kondrin, thank you so much for your quick response. But I want to discuss
> some more things. I need only bulk modulus not shear modulus. Instead I need
> deformation potential also.
> So your suggestion of calculating the bulk modulus from the energy diff
Finding the bulk modulus wth ev.x is essentially calculating
B(V) = V E''(V).
What the heck is E(V)? That's actually rather simple: E(V) is the minimum
energy of the the system at fixed volume. For your system,
E(V) = min eng(V,c/a) for all values of c/a at fixed volume V,
where eng(V,c/
Dear QE Users,
Can anyone please help me out with how to calculate the bulk modulus and
eigenvalue gap for an orthorhombic LaFeO3 system.
Below is a sample input file.
&CONTROL
?? title = 'Lanthanum iron trioxide' ,
?? calculation = 'relax' ,
?? restart_mode = 'from_scratch' ,
???
Hi Dear Users and Developers,
I would like just to let the community and developers to know that for
calcuolating the Bulk Modulus using "ev.x":
The issues already reported from another user and solved from Paolo
Giannozi in 2010 if I well remember
Chainging the 87 line of the "ev.f90" file fr
The bug you mention is fixed in the development version. This will be
released in a month or so.
On Thu, Mar 10, 2016 at 4:05 PM, Francesco Pelizza <
francesco.peli...@strath.ac.uk> wrote:
> Hi Dear Users and Developers,
>
> I would like just to let the community and developers to know that for
>
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