Re: [Pw_forum] Conversion of output from pwscf into input for yambo.
Dear Himani Please have a look to the yambo documentation: www.yambo-code.org there you can find all the information to set up a calculation with yambo. You can also subscribe to the dedicated yambo forum which is the appropriate place for this kind of questions. Best, Daniele Daniele Varsano Cnr istituite of Nanoscience Modena, Italy Il 18/lug/2016 08:28, "Himani Mishra" ha scritto: > Dear sir, > I have simulated a job in PWscf and want to apply QP corrections on it. > For this I need to run it in yambo but I am not able to convert the pwscf > output into a suitable input for yambo. Can you please tell me how to do it > or provide a link which can be guide me? > > Thanks in advance. > > Himani Mishra > Research Scholar > IIIT Allhabad > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Conversion of output from pwscf into input for yambo.
Dear sir, I have simulated a job in PWscf and want to apply QP corrections on it. For this I need to run it in yambo but I am not able to convert the pwscf output into a suitable input for yambo. Can you please tell me how to do it or provide a link which can be guide me? Thanks in advance. Himani Mishra Research Scholar IIIT Allhabad ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Nickel doped graphene supercell scf calculation with nspin=2 stopped
You are using the GPU-enabled version of QE. Try the normal version first. You do not need more than a few bands over the Fermi energy. Setting mixing_mode='TF-local- improves the convergency. Paolo On Sat, Jul 16, 2016 at 6:34 PM, Rolly Ng wrote: > Dear QE experts, > > I would like to compute the DOS of Nickel doped graphene supercell with QE > v5.3.0, and our group has already done that with DMol3. > > Our previous publication can be found here, Ding, N., Lu, X., Wu, C.-M.L., > 2012. Comput. Mater. Sci. 51, 141–145. > > Now, I like to refine the computation with QE, so at first I used "relax" to > get the optimized structure of a graphene supercell with of 72 Carbon atoms > and a Nickel atom was added at the center to replace one of the carbons. > > Then I run scf with nspin=2 and starting magnetization (1) = 0.5 where (1) > refers to the Nickel atom, the scf converged. However, at the very end pw.x > stopped with the following error. > > WARNING: integrated charge= 294.76903202, expected= 302. > > > %% > Error in routine electrons (1): > charge is wrong > > %% > > stopping ... > > I googled and found that it may be related to smearing and nbnd, I have > already set smearing to 0.002 Ry (312K) and I have increased nbnd to 400 but > it is still running. > > Can anyone help me to resolve the issue? Please find my input and output > attached. > > Thank you very much, > Rolly > > -- > PhD. Research Fellow, > Dept. of Physics & Materials Science, > City University of Hong Kong > Tel: +852 3442 4000 > Fax: +852 3442 0538 > > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Documentation for q2r.in and matdyn.in
please follow this tutorial, it will help you.. http://www.quantum-espresso.org/wp-content/uploads/2013/06/phonons_tutorial_shanghai1.pdf On Sun, Jul 17, 2016 at 3:58 AM, Mohammed Ghadiyali wrote: > Dear All, > > I am trying to do phonon dispersion calculation to determine the stability > of > my system. Can please some one please provide me with the documentation > for q2r.in and matdyn.in, I am unable to find those. > > Regards, > Ghadiyali Mohammed Kader, > Research Student, > Dept. of Physics, > University of Mumbai. > India > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] 回复: Nickel doped graphene supercell scf calculation with nspin=2 stopped
Dear QE experts,I can confirm that setting nbnd=400 still receives the stopping error. Can you please hlep? Is nspin=2 the correct way of adding spin polarization to my nickel doped graphene supercell?Thank you,Rolly___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] (no subject)
Hello Curt, Amazon offers cloud HPC services which I think you can sign up for and install Quantum Espresso on it for your work. Otherwise, another option would that you collaborate with a scientist who has resources or can get access to computational resources and also understands the science there. He or she then can help you as well as your team of scientist with the research work. I hope the information is useful. Regards, Elliot. --- Elliot S. MENKAH Theoretical and computational Chem Lab Department of Chemistry Kwame Nkrumah Uni of Sci & Tech PMB, UPO, Kumasi, Ghana Tel: +233(024) 305-5717 Alt email: esmen...@knust.edu.gh Sent from my iPhone On 17 Jul 2016, at 10:00 AM, pw_forum-requ...@pwscf.org wrote: >>> I?m the IS lead for a group of researchers that have been assigned a >>> project to research material modeling at the molecular level. We have no >>> internal resources to support this so I?m looking for a cloud service so >>> I?m looking for an SaaS provider. Can anyone suggest a provider? >>> >>> >>> >>> If you have any questions, please email me. Thanks! ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Documentation for q2r.in and matdyn.in
Dear All, I am trying to do phonon dispersion calculation to determine the stability of my system. Can please some one please provide me with the documentation for q2r.in and matdyn.in, I am unable to find those. Regards,Ghadiyali Mohammed Kader,Research Student,Dept. of Physics,University of Mumbai.India ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
