Comments (3)
Here are selected parts from the output
$ grep -e etotal -e "\[qball\] run" find_gs.out | grep '<etotal>' -A2 -B2
<etotal_int scf_iter="498"> -15355.88596670 </etotal_int>
<etotal_int scf_iter="499"> -15355.88672732 </etotal_int>
<etotal> -15355.88748327 </etotal>
<!-- [qball] run 0 100 5 -->
<etotal_int scf_iter="0"> -15355.88748327 </etotal_int>
--
<etotal_int scf_iter="99"> -16120.63551212 </etotal_int>
<etotal_int scf_iter="99"> -16120.63558612 </etotal_int>
<etotal> -15347.70609726 </etotal>
<!-- [qball] run 0 100 5 -->
<etotal_int scf_iter="0"> -15347.70609726 </etotal_int>
--
<etotal_int scf_iter="99"> -16120.63021495 </etotal_int>
<etotal_int scf_iter="99"> -16120.63015599 </etotal_int>
<etotal> -15347.70645495 </etotal>
<!-- [qball] run 0 500 -->
<etotal_int scf_iter="0"> -15347.70645495 </etotal_int>
--
<etotal_int scf_iter="498"> -15355.97930157 </etotal_int>
<etotal_int scf_iter="499"> -15355.97930928 </etotal_int>
<etotal> -15355.97931714 </etotal>
<!-- [qball] run 0 500 -->
<etotal_int scf_iter="0"> -15355.97931714 </etotal_int>
--
<etotal_int scf_iter="498"> -15355.98065960 </etotal_int>
<etotal_int scf_iter="499"> -15355.98066082 </etotal_int>
<etotal> -15355.98066150 </etotal>
<!-- [qball] run 0 100 5 -->
<etotal_int scf_iter="0"> -15355.98066150 </etotal_int>
--
<etotal_int scf_iter="99"> -16120.64456473 </etotal_int>
<etotal_int scf_iter="99"> -16120.64466469 </etotal_int>
<etotal> -15347.71652780 </etotal>
<!-- [qball] run 0 100 5 -->
<etotal_int scf_iter="0"> -15347.71652780 </etotal_int>
--
<etotal_int scf_iter="99"> -16120.63356596 </etotal_int>
<etotal_int scf_iter="99"> -16120.63358043 </etotal_int>
<etotal> -15347.71388509 </etotal>
from qball.
Hi Artur,
If you don't have empty states, you don't want to enable non-scf iterations (the last argument to the run command). It turns on charge mixing by default (which I believe is the difference you're seeing between etotal_int and etotal) and can create convergence problems for some systems.
However, if this is bulk copper, you're going to want empty states and possibly k-points to get a well-converged result. Alfredo or Xavier should be able to supply you with an example input file for this case.
Best,
Erik
from qball.
Hi,
So what you are saying is that the issue is related to the system being a metal. If I would add additional states etotal and etotal_int would converge to the same/similar value.
If I need to run TDDFT is it possible to use wf_dyn FORKTD with empty states?
Artur
from qball.
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from qball.