Re: [QE-users] Do not reuse previous rho during relaxations

Try pot_extrapolation='none' Paolo On Mon, Aug 3, 2020 at 12:49 PM Antoine Jay wrote: > Dear all, > Is it possible to perform a relaxation calculation without using the > charge density of the previous geometry? > startingpot and startingwfc have no influence on the second optimized >

Re: [QE-users] Do not reuse previous rho during relaxations

Dear Antoine, You could do it by using an external geometry optimizer. I suppose you could use ASE, and set up the QE calculator in ASE in such a way that the charge density isn't reused. Best regards, Michal Krompiec Merck KGaA On Mon, 3 Aug 2020 at 11:49, Antoine Jay wrote: > Dear all, > Is

[QE-users] Do not reuse previous rho during relaxations

Dear all, Is it possible to perform a relaxation calculation without using the charge density of the previous geometry? startingpot and startingwfc have no influence on the second optimized geometry... Best regards, Antoine Jay LAAS-CNRS Toulouse, France