Re: [QE-users] ESM model with vacuum/metal boundary condition (bc3)

Dear Prasenjit Ghosh, Please refer to Figure 1 in the original ESM paper (PRB 73, 115407 (2006)). The position of the right edge of the unit cell is z_0​, while the position of the ESM region is z_1​. Thus, the definition of esm_w is as follows: esm_w​=z_1​−z_0​ Typically, we try to keep the

Re: [Pw_forum] "Centering" Requirement of ESM

regards, Minoru -------- Minoru Otani National Institute of Advanced Industrial Science and Technology Research Centre for Computational Design of Advanced Functional Materials email : minoru.ot...@aist.go.jp &l

Re: [Pw_forum] Lattice Constant of ESM Slab

?SIESTA%2BESM%20Manual), L is the length of the unit cell along z-axis. Thus L=10 + 4a + 10 is correct. Best regards, Minoru Minoru Otani National Institute of Advanced Industrial Science

Re: [Pw_forum] ESM Example (Al slab with bc2) and Otani/Sugino example

Minoru Otani National Institute of Advanced Industrial Science and Technology Research Centre for Computational Design of Advanced Functional Materials email : minoru.ot...@aist.go.jp <mailto:minoru.ot...@aist.go

Re: [Pw_forum] ESM error in qe 6.0

Dear Dr. Alessandra Satta, Now we are working on this problem. Please wait a few more weeks. The revised version of the esm.f90 will be sent to Paolo. Best regards, Minoru Minoru Otani

Re: [Pw_forum] How to set the atomic position in ESM model with QE from Yuanqing Wang

that you need sufficient vacuum region (typically 8A each) between slab and both ESMs. Best regards, Minoru Minoru Otani National Institute of Advanced Industrial Science and Technology Research

Re: [Pw_forum] ESM implementation

, and Local potential energy part accordingly. Best regards, Minoru - Minoru Otani Nanomaterials Research Institute (NRI), National Institute of Advanced Industrial Science and Technology (AIST) e-mail：minoru.ot...@aist.go.jp Phone : +81

Re: [Pw_forum] slab Ewald sum quantum espresso

- Minoru Otani Nanomaterials Research Institute (NRI), National Institute of Advanced Industrial Science and Technology (AIST) e-mail：minoru.ot...@aist.go.jp Phone : +81-29-861-5202 - On Oct 12, 2015, at 5:32 AM, Niels

Re: [Pw_forum] Esm bc2 SCF Convergence issue

, Minoru - Minoru Otani Nanomaterials Research Institute (NRI), National Institute of Advanced Industrial Science and Technology (AIST) e-mail：minoru.ot...@aist.go.jp Phone : +81-29-861-5202

Re: [Pw_forum] ESM and ESM_w

hose value, you can obtain the Volta potential difference of the Al/H2O interface. (see, equation A-2 in J. Phys. Soc. Jpn. 77, 024802 (2008)) Best, Minoru ----- Minoru Otani Nanomaterials Research Institute (NRI), National Insti

Re: [Pw_forum] ESM and ESM_w

boundary condition? Best regards, Minoru - Minoru Otani Nanomaterials Research Institute (NRI), National Institute of Advanced Industrial Science and Technology (AIST) e-mail：minoru.ot...@aist.go.jp Phone : +81-29-861-5202