Re: [Pw_forum] optB86b-vdW pseudopotential

Thanks for the reply. So just to be clear, i should: 1)Generate a pseudopotential using the optB86b functional 2)Generate the vdw_kernel_table 3)Specify vdw-df-ob86 in input_dft Is that correct? Thanks again Aldo Ugolotti a écrit : > You also have to run, just

Re: [Pw_forum] question about FFT standard set by Quantum Espresso

Thank you so much! Yue ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] (no subject)

On Wednesday, 27 July 2016 01:16:34 CEST Vo, Trinh (398K) wrote: > Dear Dr. Paulatto, > > Thank you very much for the information. > > I am interested in using this code and would like to download it. However, > it asked for logging in. Does it require to register for an account to > download

Re: [Pw_forum] optB86b-vdW pseudopotential

You also have to run, just for the first time, the command: generate_vdW_kernel_table.x that will create the database of input functionals and i guess that you have to copy the database in your local pseudopotential files directory Good luck, Aldo Ugolotti Università degli Studi di

Re: [Pw_forum] highest occupied state

Dear ZARA (or NBSH, WBR, NN ?) as mentioned in some of the other answers you need to find the shift of the average electrostatic potential (the internal reference of the calculation) to the vacuum level. If your system is 0 dimensional then the assume_isolated option may be helpful. In

Re: [Pw_forum] highest occupied state

On Tuesday, 26 July 2016 20:15:34 CEST ZARA NBSH wrote: > Dear users, > I would like to calculate the highest occupied state energy of a > nano-structure with respect to the vacuum level. > > I took vacuum about 20A, if I increase the vacuum the total energy and gap > do not change but the

Re: [Pw_forum] Phonon Convergence

One more information, I have used 1.0d-10 SCF convergence threshold. Should I decrease alpha_mix? I guess increasing tr2_ph is quite a bad idea, though I have done that by setting it to 1.0d-10. Best regards Subhodip On Wed, Jul 27, 2016 at 3:21 AM, Subhodip Chatterjee