[QE-users] Ensemble_DFT simulation

[KRISHNENDU MUKHERJEE]

Thank you Paolo. I have just a small follow up question. Is ensemble_DFT suitable only for cluster inside vacuum in a box, or slab inside vacuum in a box? 
Or, with very careful choice of inputs we can apply ensemble_DFT for 3D cases too? For example; if I want to simulate a Cu supercell at 300 K?

Regards,
Krishnendu


----- Original Message -----
From: "paolo giannozzi" <paolo.giannozzi at uniud.it>
To: users at lists.quantum-espresso.org, "KRISHNENDU MUKHERJEE" <krishnendu at nmlindia.org>
Sent: Friday, October 7, 2022 2:14:38 AM
Subject: Re: [QE-users] Ensemble_DFT simulation

Thank you for reporting this. Some examples have been run years ago and 
things have changed meanwhile

Paolo

On 06/10/2022 08:30, KRISHNENDU MUKHERJEE wrote:
> 
> Dear Community,
> 
> Few days back I wrote to this forum regarding the zero values of the 
> eigenvalues:
> 
> --------------------------------------
> 
> When I practised the example 08 given in CPV/examples, I got the note:
> 
> NOTE : eigenvalues are not computed without ortho
> 
> And the reported eigenvalues are all zeros.
> 
> However, in the given reference output the note is not there. Also, the 
> eigen values are non-zero.
> 
> Please suggest to solve the problem.
> 
> ---------------------------------------
> 
> To solve it, I think, one may do few steps of orthogonalization = 
> 'Gram-Schmidt', and then using the autopilot mode change it to 
> "orthogonalization = 'ortho'.
> 
> By doing so, on_step 6, I got the values of the eigenvalues.
> 
> In the reference example08, the eigenvalues at the end of step 5 were:
> 
> Eigenvalues (eV), kp =1 , spin =1
> 
> -9.73-8.12-3.55-2.45-2.45-1.20-1.200.82
> 
> After Autopilot on_step 6, to orthogonalization = ‘ortho’, at the end of 
> 10 step the eigenvalues I got is:
> 
> STEP:100.00
> 
> Eigenvalues (eV), kp =1 , spin =1
> 
> -9.75-8.13-3.56-2.46-2.46-1.21-1.210.93
> 
> I hope in this way the cp.x runs with correct eigenvalues as compared to 
> what might be happening with orthogonalization = 'Gram-Schmidt',only.
> 
> Thanking you,
> 
> Regards,
> 
> Krishnendu
> 
> 
> 
> 
> 
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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