> On 20 Sep 2020, at 18:25, Robert Molt
> wrote:
>
> If I may ask a question to clarify a point within this thread…I have always
> had some confusion on exactly why the the # of basis vectors is not conserved
> step-to-step. This is an implicit aspect to the question being asked, if I
>
On Sun, Sep 20, 2020 at 6:39 PM Michal Krompiec
wrote:
> ad 1) If I understand correctly, it is because the basis set would change
> in every step, so the wavefunction from the preceding step couldn’t be used
> as a starting point for the scf, unless the bands were projected onto the
> new PW
e solution may also be to increase
> this parameter.
>
> Best regards,
> Xavier
>
>
> --
> *From:* users on behalf of
> Giuseppe Mattioli
> *Sent:* Sunday, September 20, 2020 5:20 AM
> *To:* Quantum ESPRESSO users Forum
> *Subject:*
ad 1) If I understand correctly, it is because the basis set would change
in every step, so the wavefunction from the preceding step couldn’t be used
as a starting point for the scf, unless the bands were projected onto the
new PW basis.
Best,
Michal Krompiec
Merck KGaA
On Sun, 20 Sep 2020 at
If I may ask a question to clarify a point within this thread…I have always had
some confusion on exactly why the the # of basis vectors is not conserved
step-to-step. This is an implicit aspect to the question being asked, if I
understand properly.
1.) Why is the number of plane waves during
ptember 20, 2020 5:20 AM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Which pressure should I report on my work???
Dear Mohaddeseh
If you want to apply a pressure closer to the target, then you can
lower the value of press_conv_thr to 0.1 or even 0.01.
HTH
Giuseppe
Quoting Stef
Dear Mohaddeseh
If you want to apply a pressure closer to the target, then you can
lower the value of press_conv_thr to 0.1 or even 0.01.
HTH
Giuseppe
Quoting Stefano Baroni :
What is difference between the frequencies computed at: i) P=0; ii)
P=6.57 kbar; iii) 7 kbar? The answer to my
If I interpret correctly the question, you are seeing a P = 6.57 kbar
and not 7 as in the pw.x input press keyword because, when qe relax the
unit cell, it constrains the basis defined with ecutwfc and ecutrho.
This basis, as it is formed by plane waves with periodic boundaries,
depends on the
What is difference between the frequencies computed at: i) P=0; ii) P=6.57
kbar; iii) 7 kbar? The answer to my question will imply that to yours. SB
—
Stefano Baroni - SISSA, Trieste - http://stefano.baroni.me, stefanobaroni
(Skype)
If the prediction that an airplane can stay up depends on
Hello Dear QE users
I am studying the effect of pressure on the frequencies.
In the experimental article, the pressure on the solid has been reported to
be 7 kbar.
When I put this pressure (7 kbar) on my structure and let it relax, the
final pressure is calculated to be 6.57 kbar as the
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