[Pw_forum] Hybrid

Dear all Is it possible to use hybrid functional in QE? Is there any sample for input file of hybrid functional? Thanks ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Question on Estimated SCF Accuracy

I have a rather large unit cell(160 atoms that take up the entirety of the space - symmetry doesn't let me shrink the cell as far as I know)... My question is: Should scf accuracy be going down with each iteration? I don't have much experience on large systems and I'm wondering if I'm wasting my

Re: [Pw_forum] Problem in SCF convergence with larger unit cells

Dear Giuseppe, I had tried the calculations with higher ecutwfc before and as you said it perfectly worked. But the problem is that the calculations take much longer. Is there any way to keep the ecutwfc as small as possible and use different pseudopotentials and still get convergence? Please

Re: [Pw_forum] Problem in SCF convergence with larger unit cells

Dear Reza Vatan > ecutwfc = 12.0, > Ga 69.72 Ga.blyp-d-hgh.UPF > P 30.97 P.blyp-hgh.UPF It is very strange that you converge at all with a so minimal cutoff and so hard hgh norm-conserving pseudopotentials. I would bet that ecutwfc = 100.0 is barely sufficient for Ga with semicore

[Pw_forum] Problem in SCF convergence with larger unit cells

Dear all, I'm trying to optimize the atomic structure of GaP using QE. When I use a unit cell only containing two atoms, I have no problem in SCF convergence and the structure get optimized in the first step. But when I make my unit cell bigger (let's say a unit cell with 64 atoms) just by

[Pw_forum] Ab-initio MD calculations wont stop after reaching nstep

Greetings, I've started an AIMD calculation (e.g. using pw.x and not cp.x) and set the total number of steps to 2000 in the $control Namelist. However the calculation wont stop after reaching the nstep limit. Can anyone please provide a reason for that? any help is greatly appreciated. a copy of

Re: [Pw_forum] PAW pseudopotentials

follow this link http://www.quantum-espresso.org/pseudopotentials/pslibrary/ 2016-06-11 19:28 GMT+02:00 Mohssine El Bachra : > Dear QE users, > > I have not found in the site quantum-espresso.org > the >

[Pw_forum] PAW pseudopotentials

Dear QE users, I have not found in the site quantum-espresso.org the pseudopotentials (PAW) for the atom of Barium and Zirconium. I want a pseudopotential that has these characteristics: Pseudopotential type: PAW Method: Projector

Re: [Pw_forum] DOS not creating but PDOS for C60 fullerene (Paolo Giannozzi)

dear paolo Giannozzi please try my inputor u have tried once please do it. -- *Best regards,* *Rajkamal.A.* *Research Scholar,(SRM UNIV).* ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] need technical reason -why nscf is not running in gamma point? (Giovanni Cantele)

dear experts > please give me any technical reason for this problem .i was trying to calculate dos for C60 fullerene but nscf is not running in gamma point and its running in 1 1 1 k point. %% from tetrahedra : error

Re: [Pw_forum] Spin orbit coupling

Dear user First of all sign your posts with name and scientific affiliation, please. When you start using a new code you should read the documentation before computing. Apart from the general documentation, there are several examples embedded in the QE distribution. Look into

Re: [Pw_forum] monoclinic system number of atom generated is incorrect

Dear Paolo Just another thing for example how to define it for a monoclinic structure Thanks really a lot Dearly Lorenzo Inviato da iPhone > Il giorno 11 giu 2016, alle ore 09:39, Lori 91 ha > scritto: > > Dear Paolo i wish know how to define the lattice vector to

Re: [Pw_forum] monoclinic system number of atom generated is incorrect

Dear Paolo i wish know how to define the lattice vector to put in CELL_PARAMETERS I wish to know how to calculate v1 v2 and v3 because I have read tha pwscf input documentation but I don't understand how to define them Thanks a lot Lorenzo Inviato da iPhone > Il giorno 11 giu 2016, alle ore

Re: [Pw_forum] problem in band structure calculation.

On Wed, Jun 8, 2016 at 11:09 AM, pranay biswas wrote: > there is a warning at output of bs.in i.e input file of bands [ WARNING: > atomic wfc # 2 for atom type 3 has zero norm] this has no effect on the calculations -- Paolo Giannozzi, Dip. Scienze Matematiche

Re: [Pw_forum] pseudo potential generation problem

Could you please explain which case are you referring to? this kind of information is described in the documentation of the input of each code, anyway On Wed, Jun 8, 2016 at 12:58 PM, pranay biswas wrote: > Hi Users/sir > Is there any dependence of pseudo potential on

Re: [Pw_forum] monoclinic system number of atom generated is incorrect

On Wed, Jun 8, 2016 at 9:08 PM, Lorenzo Donà wrote: > where or how can i find the Bravais lattice vectors for a system?? what do you mean? they aren't uniquely defined. The specific choice done by QE is described in the input documentation and reprinted on output. --

Re: [Pw_forum] DOS not creating but PDOS for C60 fullerene

I am not sure that the DOS code works properly with the tetrahedron method and one single k-point at Gamma. On Fri, Jun 10, 2016 at 8:58 AM, Raj kamal wrote: > dear experts > please look into this matter. i tried to calculate dos for C60 fullerene. i > couldnt get dos