ABINIT Discussion Forums

Hi all,
I am running a calculation about GNR and when I do the screening calculation at Gamma point, abinit always crashes and gives me a segmentation error. For all the other points, they are all good. Does anyone know a reason for that? Thank you so much for the help.
BTW: this is a spin-polarized calculation. For unpolarized calculation, everything went well. I am using Abinit 6.6.1 compiled by openmpi.
Best regards.
xiangpisai

Dear xiangpisai,

Most of the time, a segmentation fault means lack-of-memory. You can test this by monitoring the memory consumption. In a screening calculation, "gwpara 2", "gwmem 0", and using PAW can greatly reduce the memory use. The "gw_eet" and "gw_EET_nband" may also help (I have not tested this new technique).

If you doubt the problem may come from other issues, just test it by using smaller ecut and nband.

Sincerely,
Guangfu Luo

Robin wrote:Dear xiangpisai,

Most of the time, a segmentation fault means lack-of-memory. You can test this by monitoring the memory consumption. In a screening calculation, "gwpara 2", "gwmem 0", and using PAW can greatly reduce the memory use. The "gw_eet" and "gw_EET_nband" may also help (I have not tested this new technique).

If you doubt the problem may come from other issues, just test it by using smaller ecut and nband.

Sincerely,
Guangfu Luo

Dear Guangfu,
Thank you very much for your reply. I have used all what you said except PAW but the problem still exists. What I wonder is, does gamma point consumes a lot more memory than other q-points? Since all the other points run smoothly. I am afraid that there might be something else on this problem but I cannot tell.
Anyway, I will test using PAW. Thanks again for your kind help.
Best regards!
xiangpisai