[Pw_forum] Solvent model did not switch on

Dear all, I'm using QE-5.4.0 solvent model for the LiCoO2 surface simulation under water background. The structural optimization and environ.in are both listed below. The surface slab is packed along z-direction, so I put assume_isolated = 'slabz'. However, I found that the output seemed didn't

[Pw_forum] Huge esa when H2O background is added

Hi, I'm using QE-5.1 to do LiCoO2 surface modeling in aqueous condition. I added H2O as background in relaxation pw.x calculation. However, the structure couldn't get convergence and the esa (estimated scf accuracy) are huge as following: estimated scf accuracy< 58.06563547 Ry

[Pw_forum] Inconsistent U(Fe,oct) and U(Fe,tet) in Fe3O4

Hi, I'm calculating the Hubbard U for Fe (octahedral) and Fe (tetrahedral) in bulk Fe3O4. The ultrasoft pseudopotential (USPP) I'm using now was downloaded from QE website called "Fe.pbe-nd-rrkjus.UPF". I'm using QE-5.0.2-pgi-13.4 But I got inconsistent U(Fe,oct) and U(Fe,tet) values when I

[Pw_forum] About the upf2plotcore.sh in xspectra calculation

Hi, I have problem generating atomic-like wave functions from ultrasoft pseudopotential (USPP) using the upf2plotcore.sh script in QE-5.1 XSpectra package. I went over all of the examples of diamond, SiO2 and NiO xspectra calculations. Now I want try it in Fe2O3 hematite system using DFT-GGA+U