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.gianno...@uniud.it> To: users@lists.quantum-espresso.org, "KRISHNENDU MUKHERJEE" <krishne...@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 > > > > > > _______________________________________________ > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating > effects that the Russian military offensive has on their > country and on the free and peaceful scientific, cultural, > and economic cooperation amongst peoples > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > 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 _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
