ABINIT Discussion Forums

Greetings all

Can I simulate an external applied electric field to a system and calculate properties using GW ?

Regards
Jeff

I figured it out. My mistake was assuming the inputs and outputs were managed in flags in the configuration file. Simply copying the KSS output file to the gri_KSS file that the system was looking for accomplished the task.

Cheers
Jeff Mullen
NCSU Physics

Hello all, I am a bit confounded by separating runs from one giant file to multiple input files so I can reuse the KSS data in GW calculations. I want to run the SCF calculation and then generate the KSS data in order to continue the next step of converging the screening configuration. For example, ...

Thanks for your comments. I have implemented both of these suggestions, however now I am receiving a SIGSEGV error part way through part 3 of the calculation. I will post again when I have more information on this problem.

Jeff Mullen
NCSU Physics

Hi, Did you ever resolve this problem? I have followed the tutorial closely, replacing graphene for Si. At every step, I have calculated converged results, but when I perform the final GW calculation as in the tutorial, the section with optdriver=3 generates this same results and I do not know where...

Greetings, I am trying to apply the GW tutorial to graphene as practice for the GW calculations. In following the tutorial at http://www.abinit.org/documentation/helpfiles/for-v6.2/tutorial/lesson_gw1.html Section 2, I am attempting to adapt tgw1_2.in for my graphene system. However, I receive the e...

Hi Matthieu, Thanks for your comments. Since making the original post, I have improved my understanding of the units and how to declare a unit to be in eV instead of Hartree when I need it as well as many other parameters. Once I realized these mistakes, I immediately calculated the correct results....

Thanks for your help. Between your input file and several hours of experimentation I fixed the multiple problems I had with my geometry and am now reproducing the desired results.

Jeff Mullen
North Carolina State University

Thanks for your response. I replaced my k points in the input file as you suggested and the final energies calculated are kpt= 0.5776 0.5776 0.0000 (reduced coord) -14.42183 -13.59451 -8.77891 -2.58747 0.75599 9.20998 10.94101 11.02132 I am unsure where to go from here. Either my geometry is wrong, ...

Greetings all, I have been using Quantum Espresso for a few years now and I am atttempting to learn abinit through the tutorials as well as reproducing previous results from QE. So far, I have succeeded in all but one task, which is reproducing the band structure of graphene. I start with a configur...