[QE-users] Parallelism PH.x calculation with fildvscf option

[Fabio Costa]

Dear all

I'm aiming to study EP coupling in some materials using the EPW program. To do 
so, I have to run a phonons calculation with QE, in which the potential 
variations have to be written to a file, which can be done via the fildvscf 
parameter in the phonons calculation.

Aiming to sped up my calculations, I referred to the parallelism instructions 
presented in the PH.x user guide, and followed them exactly. Without the 
instruction to save these dvscf files, the calculations really speeds up. The 
thing is that I need these dvscf files for the EPW run, and when I turn the 
fildvscf option on, the phonon calculation stops with the message "saving dvscf 
to file images not implemented".

Is there any other parallelization scheme that would speed my calculations, and 
that can work while writing these dvscf files?

Thank you all for any assistance
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Re: [QE-users] What might be the best way to calculate equation of state of crystal unitcell in current QE?

[Will DeBenedetti]

Hi Jejoon,

One way to automate your convergence energies is to use the Atomic
Simulation Environment (ASE) found here: https://wiki.fysik.dtu.dk/ase/

Hope this helps,

Will DeBenedetti
Cornell University

On Fri, Sep 27, 2019 at 3:13 PM Yeon, Jejoon  wrote:

> Hello
>
> So far, when I calculate equation of state, I used series of relax
> calculations.
> 1) Download crystal structure.
> 2) Run relax
> 3) Run vc-relax based on result of 2)
> 4) Get crystal coordinate (= fractional coordinate) of 3)
> 5) Based on optimized cell info from 3), calculate cell parameters (or
> cell dimensions) for each volumetric expansion / compression. (ex: from 80%
> to 120% of volume for every 5%)
> 6) Run series of relax calculation using 4) and 5). Use the same crystal
> coordinate, just changing cell parameters (or cell dimensions).
>
> Is there any other way to calculate equation of state of crystal unit cell
> in QE?
>
> Or, is there any automated way / option for the equation of state
> calculations in standalone QE or with QE + third party free softwares?
>
> Thank you
>
>
>
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[QE-users] What might be the best way to calculate equation of state of crystal unitcell in current QE?

[Yeon, Jejoon]

Hello

So far, when I calculate equation of state, I used series of relax calculations.
1) Download crystal structure.
2) Run relax
3) Run vc-relax based on result of 2)
4) Get crystal coordinate (= fractional coordinate) of 3)
5) Based on optimized cell info from 3), calculate cell parameters (or cell 
dimensions) for each volumetric expansion / compression. (ex: from 80% to 120% 
of volume for every 5%)
6) Run series of relax calculation using 4) and 5). Use the same crystal 
coordinate, just changing cell parameters (or cell dimensions).

Is there any other way to calculate equation of state of crystal unit cell in 
QE?

Or, is there any automated way / option for the equation of state calculations 
in standalone QE or with QE + third party free softwares?

Thank you



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Re: [QE-users] What Is Estimated SCF Accuracy

[Ben Comer]

I figured the code had to be correct, and are equations A.6 and A.7 equivalent? 
It's not trivially obvious that they would be equal as one is an integral in 
real space whereas the other is an integral in reciprocal space. If they are 
the same it looks like A.7 might be missing the volume factor and a factor of 
1/2.

On 9/27/19 2:28 AM, Paolo Giannozzi wrote:
The code is correct. Eq.A7 likely assumes that rho(G)=\int rho(r) exp(-iGr)dr, 
instead of the more usual definition rho(G)=(1/Omega) \int rho(r) exp(-iGr)dr

Paolo

On Thu, Sep 26, 2019 at 11:53 PM Ben Comer 
mailto:bcom...@gatech.edu>> wrote:

Dr. Giannozzi,

Per the conversation, I read through the rho_ddot function. In line 490 of 
scf_mod.f90 it appears that the volume, omega, is being multiplied rather than 
divided as it is in equation A.7 I'm concerned that one of the versions of 
these equations may be incorrect. please let me know if I am under a 
misapprehension.

https://github.com/QEF/q-e/blob/master/PW/src/scf_mod.f90#L490

On 9/26/19 3:57 PM, Paolo Giannozzi wrote:
On Thu, Sep 26, 2019 at 9:44 PM Ben Comer 
mailto:bcom...@gatech.edu>> wrote:

Just a quick follow up, the text seems to imply that A7 is used rather than A6. 
do you know where this is defined in the source code?

Variable dr2 in PW/src/mix_tho.f90, routine rho_ddot in PW/src/scf_mix.f90

Paolo
On 9/26/19 10:57 AM, Paolo Giannozzi wrote:
If I remember correctly: Eq.A6 of J.Phys.: Condens. Matter 21, 395502 (2009)

Paolo

On Thu, Sep 26, 2019 at 4:52 PM Ben Comer 
mailto:bcom...@gatech.edu>> wrote:
Hello,

I'm trying to understand what exactly estimated SCF accuracy is. Does
anyone know where I can find a formal definition of what it is and how
it is being calculated? The structure of the output file implies that it
is related to the Harris-Foulkes and the total energy, but it is clearly
not the trivial difference between these two quantities.

Thanks in advance,
Ben Comer
Georgia Tech

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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222




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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222




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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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Re: [QE-users] problems in graphene simulation

[Paolo Giannozzi]

On Fri, Sep 27, 2019 at 10:03 AM Haider Abbas 
wrote:

2- When I extract the PDOS, I have the contribution of 1S and 2P of carbon
> atoms and 1 S contribution of hydrogen atoms only. 2 S contribution of
> carbon is missing.
>

The PDOS is obtained by projecting over atomic valence
(pseudo-)wavefunctions that are stored in the pseudopotential file. Unless
your C PP is very strange, the PP file contains 2S and 2P states, not core
1S states.

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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Re: [QE-users] problems in graphene simulation

[Christoph Wolf]

; > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso
> )
> > users mailing list users@lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
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> Message: 8
> Date: Fri, 27 Sep 2019 13:32:39 +0530
> From: Haider Abbas 
> To: users@lists.quantum-espresso.org
> Subject: [QE-users] problems in graphene simulation
> Message-ID:
>  yrojmgezfdc47uk...@mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear all,
>
> I am trying to simulate a modified structure of graphene. I have
> successfully obtained the desired results for band-structure and the
> bandgap match closely with the experimental value (2.7 eV). But I have some
> problems.
>
> 1- when I calculate the density of states with the combination of different
> k point, results are approximately the same, attached is the file.
> But the main problem is that the gap does not match with the bandgap,
> The density of states plot gives a gap of approx. 2 eV.
>
> 2- When I extract the PDOS, I have the contribution of 1S and 2P of carbon
> atoms and 1 S contribution of hydrogen atoms only.
> 2 S contribution of carbon is missing.
>
> with regards
>
> Haider Abbas
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[QE-users] problems in graphene simulation

[Haider Abbas]

Dear all,

I am trying to simulate a modified structure of graphene. I have
successfully obtained the desired results for band-structure and the
bandgap match closely with the experimental value (2.7 eV). But I have some
problems.

1- when I calculate the density of states with the combination of different
k point, results are approximately the same, attached is the file.
But the main problem is that the gap does not match with the bandgap,
The density of states plot gives a gap of approx. 2 eV.

2- When I extract the PDOS, I have the contribution of 1S and 2P of carbon
atoms and 1 S contribution of hydrogen atoms only.
2 S contribution of carbon is missing.

with regards

Haider Abbas


density.pbe.pdos.pdos_tot
Description: Binary data
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