ABINIT Discussion Forums

Hi Mikhail
check your shiftk and use optforces and nbdbuf keyword keywords. And check your pseudo potentials files.
Best regards
Masoud

Hi ABINIT friends, I am trying the temperature-dependency of the bandgap of the carbon in the "tdeps_1" tutorial. When using the default "ngkpt 2 2 2", the temperature_final.py script works well but by changing the "ngkpt 2 2 2" to "4 4 4" the script has an error. Indeed, with "2 2 2" value there ar...

Dear Eric, Thanks for your answer. According to your suggestion, I increased the k-point (ngkpt from 6 8 6 to 6 14 6) and the violation of charge was decreased (from 0.2e to 0.07e). Although this change has a small effect on the phonon frequency, the electronic contribution of the dielectric functio...

Dear users, Hi I performed a phonon calculation on a full relaxed structure at the Gamma point. After doing ANADDB, in the output file, the violation of charge neutrality for one displacement and direction is obtained about 0.19 and for most of the directions, the violations are zero or of order 0.0...

Dear users, Hi I performed a phonon calculation on a full relaxed structure at the Gamma point. After doing ANADDB, in the output file, the violation of charge neutrality for one displacement and direction is obtained about 0.19 and for most of the directions, the violations are zero or of order 0.0...