Re: [QE-users] npw vs npwx

In principle, it doesn't matter: they are never (or should never be) used. In practice, they are set to zero Do not count of them being zero to do a lazy sum up to npwx, though. Because sometime they are not guaranteed to be zero. cheers -- Lorenzo Paulatto - Paris

[QE-users] Dangling bonds with CdS

Dear QE developers and Users. I am struggling to carry out a DFT simulation of CdS with dangling bonds using Quantum Espresso DFT packages. I am unable to understand the phenomena of Dangling bond and its implementation in QE DFT simulation. I would like to request to you all, kindly suggest me

Re: [QE-users] npw vs npwx

In principle, it doesn't matter: they are never (or should never be) used. In practice, they are set to zero Paolo On Thu, Nov 12, 2020 at 12:39 AM Andrew Xu wrote: > Thanks! > > Just out of curiosity, what values do the last npwx - npw entries of the > column (row) take? Are they all zero? >

[QE-users] An efficient way to take inner products of a band matrix

Hi users, I'm trying to compute three nbnd * nbnd matrices formed by the inner product < \phi_i | Ox | \phi_j>, < \phi_i | Oy | \phi_j>, and < \phi_i | Oz | \phi_j>, where these matrices are band matrices (non-zero entries form a diagonal that couples terms one reciprocal vector in the x/y/z

Re: [QE-users] npw vs npwx

Thanks! Just out of curiosity, what values do the last npwx - npw entries of the column (row) take? Are they all zero? Best, Andrew ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org

Re: [QE-users] npw vs npwx

On Wed, Nov 11, 2020 at 7:29 PM Andrew Xu wrote: I'm confused why npw and npwx is used, instead of only npw or only npwx > npw = actual number of plane waves npwx= physical dimension of arrays containing plane-wave components The reason for the difference is that different k-points have

Re: [QE-users] Ris: Assign Initial velocity in CPMD

Dear Paolo, I think the issue is- we have to set up "ATOMIC_VELOCITIES" (not "IONIC_VELOCITIES" in cp.x manual) right after ATOMIC_POSITIONS which is according to the CPV_doc in GitLab. At least it solved my issue and MD ran smoothly. Best, Abhirup

[QE-users] npw vs npwx

Hi users, In section 7.1 of the developer's manual, the following example code is shown: COMPLEX, ALLOCATABLE :: ps(:,:), wfc(:,:), swfc(:,:) ALLOCATE (ps(m,m), wfc(npwx,m),swfc(npwx,m)) CALL zgemm (’c’, ’n’, m, m, npw, (1.d0, 0.d0), wfc, & npwx, swfc, npwx, (0.d0, 0.d0),

Re: [QE-users] xspectra simulation problem (Dr. SUNIL KUMAR)

Dear Marcelo Albuquerque Thanks for your detailed reply and useful information regarding DFT simulation. I will go through it. However, I have one more question. I am trying to learn dft simulation of Cadmium Sulfide with Dangling bond. Can you share some example/tutorials regarding Dangling

Re: [QE-users] Ris: Assign Initial velocity in CPMD

On Wed, Nov 11, 2020 at 5:01 PM Abhirup Patra wrote: > Even with the underscore, the error remains the same Are you sure? This is the relevant piece of code. The error is issued in routine "errore": SELECT CASE ( TRIM(ion_velocities) ) CASE ('default') CONTINUE

Re: [QE-users] Ris: Assign Initial velocity in CPMD

Even with the underscore, the error remains the same. -- Abhirup Patra Postdoctoral Research Fellow Department of Chemistry University of Pennsylvania On Wed, Nov 11, 2020 at 1:30 AM rbert...@sissa.it