Re: [Pw_forum] Lower limit of target pressure

INPUT *press = 0.001* *press_conv_thr = 0.0001* OUTPUT *P (kbar) = 3.61* Best regards Subhodip On Sat, Sep 24, 2016 at 7:15 PM, Paolo Giannozzi wrote: > "A lot" = how much? the default tolerance on pressure convergence is 0.5 > KBar > > > Paolo > > On Sat, Sep 24, 2016

Re: [Pw_forum] Unknown Symmetry Error in ph.x.

Respected Sir, Thanks for the solution i.e your suggetion worked. And as per your instruction I am attaching my scf and ph.x inputs for your further analysis. Regards, Ghadiyali Mohammed Kader. >You can use search_sym=.FALSE. in the phonon input to avoid this >error, or provide the >input

[Pw_forum] problem with ph.x in calculating x-point phonon

Dear Experts, I hope all of you have a wonderful time, I used ph.x code to calculate photon of cubic phase (contain 40 atoms)at x-point. After running for a while, the code stopped and I got this message, ( the Fermi energy is 9.8719 ev Writing output data file ZovZu.save

[Pw_forum] Conversion of total energy to stress tensor

Dear QE developers and users, I have been able to calculate the total energy of crystalline structures under various strain tensors using pwscf. Now I intend to convert the total energy to stress tensors and then study the mechanical properties (either elastic or plastic) of different materials

Re: [Pw_forum] Unknown Symmetry Error in ph.x.

You can use search_sym=.FALSE. in the phonon input to avoid this error, or provide the input so we can see what is happening. Andrea Quoting Mohammed Ghadiyali : > Dear All, > I am getting an error as > >

[Pw_forum] Unknown Symmetry Error in ph.x.

Dear All, I am getting an error as %% Error in routine find_mode_sym (1): unknown mode symmetry %% stopping ... unknown mode

[Pw_forum] Conversion of total energy to stress tensor

Dear QE developers and users, I have been able to calculate the total energy of crystalline structures under various strain tensors using pwscf. Now I intend to convert the total energy to stress tensors and then study the mechanical properties (either elastic or plastic) of different materials