Hello quantum espresso users.
I need to calculate the temperature dependent electronic Helmholtz free energy
using quantum espresso (i.e. E_el - TS). I found several old posts in QE_forum
and several papers claims that it is possible with QE. But I could not find any
clear approach which gives
Dear Quantum Espresso users and developers,
I've followed the discussion in a previous set of messages sent to this
forum about using turbo_eels.x and turbo_espctrum.x to determine the
dielectric function. Taking a look at the documentation, I've seen that the
programs return a "single"
Dear Quantum Espresso users and developers,
I am trying to use epsilon.x package to get dielectric function for
metallic alloys. I had no problems with golde-silver. However the same was
not true to aluminum.
Having Al an FCC lattice, I would expect its optical response to be
isotropic. I ran
Dear Eugenia,
pseudopotentials don't need to have the atomic configuration as atoms in
the gas phase. Sometimes it is useful to use another configuration in
the pseudopotential generation to get better transferability, e.g. for
high oxidation states.
Best regards,
Malte
Am 08.05.20 um
Dear users,
I found pseudopotentials for Th in espresso ps-library, where Th has 5f1
6d1 in valence configuration. But Th atomic is known in 6d2. So why there
is unusual state in pseudos? Maybe it was built for some special systems?
Sincerely, Eugenia We.
Dear Lorenzo,
Yes, this is exactly what I am doing, and this is the error I'm getting:
Error in routine read_rhog (1):
error reading file ./s.save/ekin-density
Best,
Michal
On Fri, 8 May 2020 at 10:37, Lorenzo Paulatto wrote:
>
> I think you can do a restart="from_scratch" with
Dear Paolo,
On Fri, 8 May 2020 at 09:39, Paolo Giannozzi wrote:
>> it was suggested to start from a density calculated with a different
>> functional, but when I try to read in PBE density, it complains that it
>> cannot read the kinetic energy file (which obviously cannot be there).
> this
thanks for reply..
On Fri, May 8, 2020 at 5:27 PM pboulet wrote:
> Dear Neelam,
>
> The result you got is not related to the pseudopotential but to the
> functional you used or to the structure.
>
> We calculated some properties of Zn(1-x)Cd(x)Sb some years ago (FYI:
> CALPHAD: Computer
Dear Neelam,
The result you got is not related to the pseudopotential but to the functional
you used or to the structure.
We calculated some properties of Zn(1-x)Cd(x)Sb some years ago (FYI: CALPHAD:
Computer Coupling of Phase Diagrams and Thermochemistry 35 (2011) 639–642).
We got a band
-- Forwarded message -
From: Paolo Giannozzi
Date: Fri, May 8, 2020, 2:23 PM
Subject: Re: Problem in band gap calculation
To: Neelam Swarnkar
Please write to the mailing list, not to me
On Fri, May 8, 2020 at 10:24 AM Neelam Swarnkar
wrote:
> Dear Owner
>
> I am new in
I think you can do a restart="from_scratch" with startingpot="file", is
this waht you are doing and causes the error about the missing kinetic
energy?
cheers
On 5/7/20 10:33 PM, Michal Krompiec wrote:
Hello,
I know this was discussed here before, but I still haven’t found a
satisfactory
On Thu, May 7, 2020 at 10:33 PM Michal Krompiec
wrote:
> it was suggested to start from a density calculated with a different
> functional, but when I try to read in PBE density, it complains that it
> cannot read the kinetic energy file (which obviously cannot be there).
>
this can be easily
On Fri, May 8, 2020 at 10:07 AM Inna Nangoi wrote:
2.93 GPa = 29.3 kbar (Ry/Bohr^3)
>
1 kbar is not 1 Ry/Bohr^3
Paolo
--
> *From:* users on behalf of
> Stefano de Gironcoli
> *Sent:* 08 May 2020 09:29:58
> *To:* users@lists.quantum-espresso.org
> *Subject:* Re:
Dear Stefano, thank you for your answer.
Converting the values I get:
2.93 GPa = 29.3 kbar (Ry/Bohr^3)
120.51 A^3 = 813.24 Bohr^3
P*V = 23827.932 Ry
E(fit) = -181.23269 Ry
enthalpy = -181.23269+23827.932 =23646,70536041 Ry
It is something very stupid that I can't see where am I doing
dear Inna,
in the output file energies and enthalpies are written in Ry, volumes
in A^3 and pressures in GPa
in order to apply directly the enthalpy formula everything should be
given with consistent units.
if you check the ev.f90 code (in PW/tools) there are unit conversion
Hi,
I can't figure out how ev.x calculate enthalpy. I checked the ev.f90 and found
out that
Enth(i)=Efit(i)+Pfit(i)*V0(i) is the enthalpy (Ry)
But when I try to calculate by hand I don't reach the same value as reported in
ev.x
output file (see below) . For example, for V = 120.51
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