Re: [QE-users] Which pressure should I report on my work???

2020-09-21 Thread Stefano Baroni
> 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 >

Re: [QE-users] Which pressure should I report on my work???

2020-09-20 Thread Paolo Giannozzi
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

Re: [QE-users] Which pressure should I report on my work???

2020-09-20 Thread Mohad Abbasnejad
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:*

Re: [QE-users] Which pressure should I report on my work???

2020-09-20 Thread Michal Krompiec
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

Re: [QE-users] Which pressure should I report on my work???

2020-09-20 Thread Robert Molt
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

Re: [QE-users] Which pressure should I report on my work???

2020-09-20 Thread Bidault, Xavier
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

Re: [QE-users] Which pressure should I report on my work???

2020-09-20 Thread Giuseppe Mattioli
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

Re: [QE-users] Which pressure should I report on my work???

2020-09-20 Thread Lorenzo Monacelli
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

Re: [QE-users] Which pressure should I report on my work???

2020-09-20 Thread 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 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

[QE-users] Which pressure should I report on my work???

2020-09-20 Thread Mohad Abbasnejad
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