Re: [Pw_forum] Is geometry optimization same to MD?

Dear Dr. Shaofeng Wang, In solution, solvent molecules and ions do not take fixed structures by thermal motion. Thus, geometry optimization is not suitable to discuss solvation structure. And you will have to evaluate statistical average of solvent’s coordinates. You can obtain the

[Pw_forum] Error in q2r.x during phonon calculation

Dear QE Users and Developers, I am using Quantum espresso version 5.0.2. While performing phonon calculations, my run got interrupted leaving dyn3 calculations midway, i resumed my calculations to finish dyn3 computations. while continuing phonon calculations with q2r.x I got the following

Re: [Pw_forum] Is geometry optimization same to MD?

Hi Shaofeng, Relaxation will give you "a" structure but most likely it is not a representative structure. MD will give you a set of possibly meaningful and representative solvation structures. If you average over these meaningful structures, you can get useful information about the

Re: [Pw_forum] control strain calculations

Hi Imène, I guess the sopping criterion is press_conv_thr. http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idp365664 Mostafa Youssef MIT

[Pw_forum] Is geometry optimization same to MD?

Dear all, I have a question. I want to get the solvation structure of arsenic in solution. So, can I get a correct structure using relax instead of md? Do I need to make the system charge balance? Thanks for any comments. Shaofeng -- Shaofeng Wang, Ph.D

[Pw_forum] control strain calculations

Dear all, Can you explain to me how to control the strain percent % in the case of uniaxial strain , I mean if there is any stopping criterion or tolerance on that , when using cell_dofree="xxx" ?! Many thanks and regards, phd student, Algiers University.

Re: [Pw_forum] access forum from China

Dear all, thank you for your answers. I can confirm that in Wuhan region (China), you can access the easily searchable forum by using "https" instead of "http", i.e.: https://www.mail-archive.com/pw_forum@pwscf.org/ as Pang Rui kindly suggested. Regards, Andrea On Tue, Jun 9, 2015 at 12:36