[Pw_forum] charged vancies and image coulomb interaction

Dear QE users, I want to caluculate the electronic band structure of oxides with charged vacancies. So can you tell me how to assign charges to vacancies in QE? Moreover, under the cyclic boundary conditions, the charged vancies will introduce the so called "image" Coulomb interaction between

[Pw_forum] QE

How can i continue the relax calculation if the computer is hanged or showdown unknowingly ??? Shishir Timilsena, M.Sc St.xavier's College Kathmandu,Nepal e-mail: shishir.timils...@gmail.com phone: +977 9845196469 ___ Pw_forum mailing list Pw_forum@pwsc

Re: [Pw_forum] Confusion about silicon phonon dispersion along K-X path

Dear stefano,    Thank you so much for your explanation!    I understand now. And I found a good picture that demonstrate this particular issue.    here is the image link for whom confused with the same problem.    http://image.sciencenet.cn/album/201404/23/151523b496kcef1enlzaln.jpg

Re: [Pw_forum] Dead Link on Webpage Concerning Parallel Performance

Thank you for reporting this. It should be fixed now. Paolo On Fri, Jul 7, 2017 at 8:07 PM, Robert Molt < r.molt.chemical.phys...@gmail.com> wrote: > Good evening, > > On the FAQ for parallel execution, there is a reference to section 3 of > the User Guide. This link seems to be dead, as it redir

[Pw_forum] Use of mixing_beta

Good evening, I have 2 questions about mixing_beta. 1.) The manual states that mixing_beta is a mixing factor for self-consistency. Can someone give a reference to how this is defined, mathematically? 2.) I have been able to divine from the forums that it is effectively a scaling of of the pr

[Pw_forum] Proper Symmetry Representation

Good evening, This is my first solid-state electronic structure calculation; please forgive if my questions are obvious. I am not confident in the proper symmetry representation of my system. I attach my input file and associated questions. Don't worry on my value of ecutwfc; I am trying to do

Re: [Pw_forum] Quantum Espresso

i am new to quantum espresso.. On Mon, Jul 10, 2017 at 6:56 PM, Giovanni Cantele < giovanni.cant...@spin.cnr.it> wrote: > 1) please provide name and affiliation, when posting messages > > 2) generally speaking, it is difficult that people might provide just the > input file(s) you need, much more

Re: [Pw_forum] Quantum Espresso

1) please provide name and affiliation, when posting messages 2) generally speaking, it is difficult that people might provide just the input file(s) you need, much more likely instead to get help about more specific issues 3) in the case someone has worked on the same system you are planning to

[Pw_forum] Quantum Espresso

can anyone send me the input file for aluminum cluster ??? ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Allowed symmetries in GIPAW

Dear Nelson, 95% I think that fractional translation are allowed, because they shift rigidly the cartesian reference frame. 5% I will be proven wrong by experts in group theory and symmetry. Best wishes, Davide On 07/10/2017 10:47 AM, J. Nelson wrote: > Dear Davide, > > Thanks very muc

Re: [Pw_forum] Allowed symmetries in GIPAW

Dear Davide, Thanks very much for your explanation. Could I check one further example with you. This one is (x,y,z) => (-x,y,-z), but, it has a fractional translation as well: isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( 0 -1 0 ) f =( -0