Hi
I have a question about printing the dielectric matrix for several q-points while doing GW calculation. In the log file while doing the second step in GW calculation the code prints out Symmetrized epsilon and epsilon_inverse matrix but just 10x10 or 9x9 matrix. I think it stores the whole dielectric matrix somewhere but there should be a way to print out bigger matrix after it does the calculation. I suppose there is something to be changed in m_screening.F90 file in 68_gw directory but I don't know what exactly to change as I am not familiar with the source code much. I would really appreciate if someone can guide me how to do that.
Thanks
Aman
printing out dielectric matrix while doing GW calculation
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david.waroquiers
- Posts: 138
- Joined: Sat Aug 15, 2009 12:45 am
Re: printing out dielectric matrix while doing GW calculatio
Hello,
In the new mrgscr utility (you can find it in the same directory you find the abinit executable), to be released in the next few weeks (probably the next package to be released or the one after the next ...) with the abinit package, you can analyse the _SCR and _SUS file q-point by q-point, print it, and lots more. So be patient. The use of it is quite self-explanatory, you will see by yourself by just executing it and it asks you different things ...
David
In the new mrgscr utility (you can find it in the same directory you find the abinit executable), to be released in the next few weeks (probably the next package to be released or the one after the next ...) with the abinit package, you can analyse the _SCR and _SUS file q-point by q-point, print it, and lots more. So be patient. The use of it is quite self-explanatory, you will see by yourself by just executing it and it asks you different things ...
David