Re: [QE-users] Phonons and ESM

Dear Tom, So far, ESM(bc1) does not compatible with ph.x. Best regards, Minoru Minoru Otani, Ph.D., Professor Center for Computational Sciences and Faculty of Pure and Applied Sciences,

Re: [QE-users] ESM-RISM-FCP with QE-7.1

Dear Yun, Your system consists of only water. If you want to apply bias there must be anion-cation pair in solution (as in reality) to form electric double layer such as H3O+ & Cl-, Li+ & PF6-, etc. Best regards, Minoru

Re: [QE-users] c_bands: eigenvalues not converged

Dear Tom, A few days ago, we had almost the same question about the c_bands with ESM calculation. I understand that the diagonalization method affects the number of warning messages. Although it takes time to get a converged result, the "cg" method reduces the number of messages. I also

Re: [QE-users] Bands with ESM (Otani Minoru)

Dear Alex, I tried to calculate band structure for Al(001) surface calculations included in the ESM_example directory. For Al001_pbc and Al001_bc1, I obtained converged results in both ’scf' and ‘bands’ calculations. However, for Al001_bc3_p002 case, I could obtain a converged result in ’scf’

Re: [QE-users] Bands with ESM

Dear Alex, The ESM boundary conditions are one of the boundary conditions of the Poisson equation. There are no difference between the conventional slab calculation with PBC and the ESM calculation except for the position of the slab. Thus the “esm_bc” keyword has nothing to do with NSCF. You

Re: [QE-users] tutorial for the FCP method

Dear Lucian, I made those examples in PW/examples/ESM_example directory. Here, I am going to explain the purpose of each examples. 1) ESM One can understand the overall usage of the effective screening medium (ESM) method. More precisely, when you plot the esm1 file, you can see the difference

Re: [QE-users] GCSCF - ESM-RISM

Dear Ludovic, Although the GCSCF is implemented in QE from ver 6.8, the ESM-RISM function has not officially implemented into QE. So, the description of the ESM-RISM related keywords in the manual is wrong. I am sorry for the confusion. I will try to fix the description in the future release.

Re: [QE-users] [QE-developers] Inquiry: Quantum Espresso

Dear Galina, 3D-RISM-SCF has already implemented into the Quantum ESPRESSO package. You can find the code in the following site: https://www2.ccs.tsukuba.ac.jp/public/otani/en/programs.html You can also find the detail description of the method in