ABINIT Discussion Forums

Dear friends, I run two structures with the GW approximation. The first results, E^0_gap 0.280 E^GW_gap 0.001 DeltaE^GW_gap -0.277 in this case, can we say this structure show metallic properties with GW and this structure has semiconductor band gap without GW? next results, E^0_gap 0.691 E^GW_gap -...

Thank you very much for your answer. you're right, the error is related to rfatpol parameter that I have used it to 1 1. When I have used it as 1 2, calculation works without any problems. I would like to ask one more question about this tutorial. "Electron-phonon interaction->telphon_3.in"...

hello, I have calculated the Electron-phonon interaction, but I constantly get an error. Firstly, I calculated for Al atom in the Specialized lessons-Electron-phonon interaction. I didn't get any error. Then, I calculated for MgO(because, MgO has same space group with Al) by using same procedures; 1...

I'm trying the various calculations(geometric optimization) for CNT(5,0) and cnt(8,0) for days but I could not obtain the space group for CNT. For example(for cnt(8,0)); i use the tubegen package program to obtain the atomic positions of CNT. firstly, i calculate for optimization of cnt; optcell 1 i...

hello, there are 8 atoms in the 2,2 carbon nanotube, so i used this atom positions. what can i do for the abinit to recognize symmetry operations? moreover, i don't change the tolsym parameter. Because, i get a error that this error is the "This name(tolsym) is not one of the registered input v...

Hello, I have studied with the (2,2) Carbon Nanotube optimizasyon. The angdeg parameter is 90 90 120. I'm waiting a hexagonal structure for space group. But, space group is the "Symmetries : space group P2/m (# 10); Bravais mP (primitive monocl.)". Is it consistent with this space group?. ...