Respected Sir/Ma'am I am Shubham Tyagi. I m currently pursuing masters in science(Physics) from IIT Jodhpur, India. I have taken DFT as my topic for my second-year project. Now I am facing some difficulties regarding that. The difficulty is summed as: I was doing phonon calculation for a supercell and I encountered with a problem that the calculations did not converge as the maximum iteration was till 100 only. I tried changing the maxter from 100 to 300 but all in vain. This all was for phonon calculation. So can you provide me with some way to increase the number of iterations for phonon calculation? The required files are attached
On Thu, Oct 4, 2018 at 1:57 PM Giuseppe Mattioli < [email protected]> wrote: > > Dear Colleague > > First of all please sign your posts to this forum with name and > scientific affiliation. > > It's impossible to help you if you do not provide any detail of your > calculation. pw.x and ph.x input files are necessary to check if one > (among many) critical parameter is likely responsible for your > convergence difficulties. This does not imply, of course, that ALL > convergence difficulties can be overcome... > HTH > Giuseppe > > Shubham Tyagi <[email protected]> ha scritto: > > > Respected Sir/Ma'am > > I was doing phonon calculation for a supercell and I encountered with a > > problem that the calculations did not converge as the maximum iteration > was > > till 100 only. > > I tried changing the maxter from 100 to 300 but all in vain. This all was > > for phonon calculation. So can you provide me with some way to increase > the > > number of iterations for phonon calculation? > > > > GIUSEPPE MATTIOLI > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > Via Salaria Km 29,300 - C.P. 10 > I-00015 - Monterotondo Scalo (RM) > Mob (*preferred*) +39 373 7305625 > Tel + 39 06 90672342 - Fax +39 06 90672316 > E-mail: <[email protected]> > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users >
pw_scf.in
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ph.out
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ph.in
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