ABINIT Discussion Forums

Dear Igor.
Thank you, I will edit my Awk script to take care of the offset.

Rob

Dear David, It seems you are correct. I checked my output file more carefully and I found the following line. Fermi (or HOMO) energy (hartree) = 0.03156 Average Vxc (hartree)= -0.30991 This equates to 0.86 eV. Do you know if there is an Abinit input parameter that will plot the band's energies relat...

Dear All, I have performed Band Structure Calculations on Sb2Te3 but although the main features compare well with published data and a castep calculation, the energy of all bands appears to be shifted up by 0.8 eV and I do not understand the reason. I have attached the bandstructure graphs from Cast...

The abinit version should be 6.8.1 and not 6.2 which I wrote in the original message.

Thanks.

Rob

Dear all, I am having some difficulties using Abinit 6.2 to calculate the dielectric function of Sb2Te3 . I have followed the optics tutorial which explains the procedure for calculating the dielectric function of GaAs but I do not achieve sensible numbers when I apply this same procedure to Sb2Te3 ...

Thanks Alain. Sorry for the late reply- my attention has been diverted recently. Those posts seemed to solve the problem.

Dear All, I am running Abinit 6.6.2 on a Mac Pro under OSX 10.6.7. I would like to calculate a single energy point using a Bi2Se3 reduced cell. However, Abinit informs me that the unit cell is not primitive and has a multiplicity of 3 (chkprimit : ERROR -). This seems strange since I am using the de...