[Wien] Problem with LDA+U with Core Hole

the problem I have been trying to modifying the .in1c like is said on the FAQ and also I have tried changing the size of my supercell (for a smaller supercell the ghost band appear later). Do you have any suggestions for me? Thanks a lot, -- Catalina Coll PhD Candidate LENS - Laboratory

Re: [Wien] Problem with LDA+U with Core Hole

do two > calculations, one with a core hole in case.incup and one with a core hold > in case.incdn. You will also need to be careful with telnes since it does > not seem to automatically pickup the case.inc(up/dn) so you have to do it > by hand. > > On Mon, Nov 5, 2018 at 5:17 AM catalina

Re: [Wien] fold2Bolch - gfortran

cell at the beging, I tranformed it to a alpha = beta = gamma = 60º using VESTA, this increased the size. Basically, I kept this one, as it was huge. Thus, how can I unfold my vector using fold2Bloch? Thanks in advacance Catalina Coll PhD Candidate LENS - Laboratory of Electron Nanoscopy MIND

Re: [Wien] fold2Bolch - gfortran

: if (not(dir)) then 1 Error: ‘i’ argument of ‘not’ intrinsic at (1) must be INTEGER Best regards, Catalina Coll PhD Candidate LENS - Laboratory of Electron Nanoscopy MIND - Micro-Nanotechnology and Nanoscopies for electrophotonic Devices IN2UB - Institute of Nanoscience and Nanotechnology

[Wien] fold2Bolch - gfortran

Dear users and developers, I would like to know if is possible to compile fold2Bloch with gfortran (I currently have WIEN2k compiled with gfortran). Thanks in advance. Catalina Coll PhD Candidate LENS - Laboratory of Electron Nanoscopy MIND - Micro-Nanotechnology and Nanoscopies

Re: [Wien] fold2Bolch - gfortran

Thank you very much Catalina Coll PhD Candidate LENS - Laboratory of Electron Nanoscopy MIND - Micro-Nanotechnology and Nanoscopies for electrophotonic Devices IN2UB - Institute of Nanoscience and Nanotechnology Departament d'Enginyeria Electrònica i Biomèdica - Universitat de Barcelona c

Re: [Wien] fold2Bolch - gfortran

, however I did not expected to be fatal, so I did not mention it: dir=1 1 Warning: Extension: Conversion from INTEGER(4) to LOGICAL(4) at (1) Catalina Coll PhD Candidate LENS - Laboratory of Electron Nanoscopy MIND - Micro-Nanotechnology and Nanoscopies for electrophotonic Devices IN2UB