Makhlouf Kharoubi

Thanks Cenna, I'll try. -----------------------------------------------------------------------------------M. M. KHAROUBIDépartement d'Enseignement de Base en Technologie Faculté de Technologie Université Ferhat Abbas - Sétif 1 On Thu, Jul 23, 2020 at 4:12 PM Muhammad Avicenna Naradipa cennanaradipa@users.sourceforge.net wrote: Hi Makhlouf, I have apparently come across this problem as well. I see some changes in the optical spectra and density of states but the changes are very small. Strangely,...

Dear Cenna, */ Try an SCF calculation (task 0) with fixed energy parameters "autolinengy F" and a very small broyden mixing factor !!!!!!!!!!!!!!!! mixtype 3 broydpm 0.05 0.15 !!!!!!!!!!!!! ** /Restart the calculation (task 1) with "autolinengy T" Hope this helps Best regards Makhlouf On Sat, Jun 13, 2020 at 3:08 PM Muhammad Avicenna Naradipa cennanaradipa@users.sourceforge.net wrote: Hi All, I'm currently calculating optical properties (task 120,121) for monolayer & few layer hexagonal BN, but I...

Dear developpers, I would like to reproduce the experimental gap value (3.4 eV) od bulk ZnO(Wurtzite) uqing DFT+U. I tried all the three options (FLL, AFM and the interpolation between FLL and AFM), but whatever the valaues of U and \lambda i used, i could't get a gap value greather than 0.8 ev (~0.03 Ha). Please have a look on the attached input file. Any sggestion would be appreciated. Best regards

Dear Mahdi, There is lot of tools, on the net, You may try this on-line tool to generate...

These mixing parameters work fine for a Fe/Pt[001] slabs. !------------------------------...