[QE-users] Release of the standard solid-state pseudopotential (SSSP) libraries

Dear all, we would like to share with you some work of ours (see https://www.materialscloud.org/discover/sssp/ and https://www.nature.com/articles/s41524-018-0127-2) that we think it might be useful for the user community of Quantum ESPRESSO. Over the last years, we have made a substantial

Re: [QE-users] Subroutine for renormalization

not directly ... but the routine  PW/src/s_1psi.f90 computes S*psi for one wavefunction then should be the quantity needed to normalize the wavefunction psi stefano On 07/12/18 14:42, John McFarland wrote: Is there a subroutine in QE that normalizes the wavefunction? Get Outlook for

Re: [QE-users] Subroutine for renormalization

Is there a subroutine in QE that normalizes the wavefunction? Get Outlook for Android From: John McFarland Sent: Friday, December 7, 2018 8:37:51 AM To: Quantum Espresso users Forum Subject: Re: [QE-users] Subroutine for renormalization

Re: [QE-users] Subroutine for renormalization

Sorry that's what I meant. Get Outlook for Android From: users on behalf of Paolo Giannozzi Sent: Friday, December 7, 2018 5:00:12 AM To: Quantum Espresso users Forum Subject: Re: [QE-users] Subroutine for renormalization What do you

Re: [QE-users] Subroutine for renormalization

What do you mean by "renormalize the wave function"? "normalize"? Paolo On Thu, Dec 6, 2018 at 10:50 PM John McFarland wrote: > Dear all, > > > Is there a subroutine in Quantum ESPRESSO that renormalizes the wave > function? > > > Thanks, > > > John McFarland >

Re: [QE-users] DOS Calculation for a Molecule of Water

Dear Dan When you compare experimental results and DFT-based results you must be very careful and you must know very well the limits of theory itself and the limits of the specitic exchange-correlation functional you apply. In your case: 1) you are comparing Kohn-Sham orbitals, a