ABINIT Discussion Forums

Hi, I'm trying to compute phonon dispersion for materials such as LiFePO4, which is reported in literature to have correct electronic band structure only when DFT + U is used. I wonder if phonon calculation with DFT + U is available in the current version of ABINIT? I found a 1.5 years old thread th...

Hi, I'm trying to include e-field at Gamma for electron-phonon coupling calculations in semiconductor MoS2. In the example file telphon_1.in, I replaced the crystal data with those corresponding to MoS2 and added: I also use ngkpt 4 4 1 and kptopt 3 for all datasets # DATASET 2: d/dk calculations is...

You have to tell us at least where you found those numbers, your mail is extremely vague. If they come from the GKK file in ascii format (mrggkk with second line = 1 instead of 0) you have the matrix elements in Ha (derivative wrt reduced coordinate), with one block per k-point, each block is compo...

Never mind, I found it in the log file with
eievc 2

Hi, I'm trying to follow the 2nd tutorial on response function came with the abinit package. I have followed the tutorial closely for every step and I was able to produce the final .eps file with the correct phonon dispersion. However, if I changed "eievc" option from 4 to 1 or 2 or 3 to o...