Re: [Pw_forum] ESM implementation

Dear Niels, Yes, I did not implement the boundary condition (iv) into QE. As contrary to other boundary conditions (ii) and (iii), we need to introduce additional classical charge distribution (such as the modified Poisson Boltzmann, eq. (A3) in the paper). To solve this additional equation, we

Re: [Pw_forum] slab Ewald sum quantum espresso

Dear Niels, In the ESM method, we probably use the 2D Ewald sum. If you want to see what I did, probably, the subroutine ‘esm_ewaldg_bc1’ (open boundary condition along the z-direction) in the esm.f90 is appropriate for you. Best regards, Minoru

Re: [Pw_forum] Esm bc2 SCF Convergence issue

Dear Paresh, Basically, the ESM method is completely independent with spin polarization and LDA+U, you can probably use those switches with the ESM. Since the convergence problem with the ESM is frequently coming from the atomic position. Could you attach the whole input file? Best regards,

Re: [Pw_forum] help for calculating Hubbard parameter

Dear Forzad, if you search the QE webpage (in the "resources" section, I believe) you will find the notes and lectures from several past QE schools, workshops, tutorials and there should be some about the calculation of U. One is in the Santa Barbara school from 2009. A second one should be among

[Pw_forum] ESM implementation

I was looking at the ESM implementation in QE, and note that case iv of Otani and Sugino doesn't seem to be implemented (\epsilon_r finite in the bulk on both sides)--what is the reason for that? Does that have anything to do with the expressions for the Hartree energy, which I can't find in

Re: [Pw_forum] starting magnetization in DFT+U calculation

Dear K. Krishna + Variable: starting_magnetization(i), i=1,ntyp Type: REAL Description:starting spin polarization on atomic type 'i' in a spin polarized calculation. Values

Re: [Pw_forum] starting magnetization in DFT+U calculation

How can i find the starting magnetization value for Fe2O3 in DFT+U calculations? On Mon, Oct 12, 2015 at 6:51 PM, Giuseppe Mattioli < giuseppe.matti...@ism.cnr.it> wrote: > [image: Boxbe] Giuseppe Mattioli ( > giuseppe.matti...@ism.cnr.it) is not on your Guest

Re: [Pw_forum] slab Ewald sum quantum espresso

Dear Niels, I am probably not the most suited to answer and, probably, the best mailing list to address this problem is the qe-developers one (q-e-develop...@qe-forge.org). Moreover, it is not fully clear to me what you are planning to do (Ewald sum is only part of the electrostatic energy of

[Pw_forum] starting magnetization in DFT+U calculation

what value can i give as starting magnetization for Fe2O3 in DFT+U calculations. can i give any random value? Thanks and Regards, K.Krishna JRF, CSIR-SERC India ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] slab Ewald sum quantum espresso

The title says it all--Has anyone ever tried to replace the 3D Ewald sum in quantum espresso with a quasi-2D slab Ewald sum (yes, I know, that would not be general, and requires on using certain type of crystal unit cells). If it has bot been done, am I daft to think it should not be a total