Search found 5 matches

by MasoudMS
Wed Jan 29, 2020 6:05 pm
Forum: Ground state
Topic: Failing to relax a 2D structure
Replies: 3
Views: 695

Re: Failing to relax a 2D structure

Hi Mikhail
check your shiftk and use optforces and nbdbuf keyword keywords. And check your pseudo potentials files.
Best regards
Masoud
by MasoudMS
Wed Jan 01, 2020 10:31 am
Forum: Post-processing Tools
Topic: Temperature-dependency and temperature_final.py script
Replies: 0
Views: 788

Temperature-dependency and temperature_final.py script

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...
by MasoudMS
Fri Aug 09, 2019 9:44 pm
Forum: Response calculations
Topic: The violation of the charge neutrality conditions
Replies: 2
Views: 561

Re: The violation of the charge neutrality conditions

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...
by MasoudMS
Sat Aug 03, 2019 9:31 pm
Forum: Response calculations
Topic: The violation of the charge neutrality conditions
Replies: 2
Views: 561

The violation of the charge neutrality conditions

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...
by MasoudMS
Sat Aug 03, 2019 9:25 pm
Forum: Ground state
Topic: The violation of the charge neutrality conditions
Replies: 1
Views: 360

The violation of the charge neutrality conditions

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...