[Wien] Regarding warning in energies for SCF calculations
Kondaiah Samudrala
konda.physics at gmail.com
Sun Oct 14 19:39:26 CEST 2012
Dear all,
I am working with CHNO based molecular crystals. while running basic scf
calculations i got below waring message
:ENE : *WARNING** TOTAL ENERGY IN Ry = -3716.32283352
:ENE : *WARNING** TOTAL ENERGY IN Ry = -3716.00906001
:ENE : *WARNING** TOTAL ENERGY IN Ry = -3715.32997770
:ENE : *WARNING** TOTAL ENERGY IN Ry = -3714.08880483
:ENE : *WARNING** TOTAL ENERGY IN Ry = -3713.94613786
:ENE : *WARNING** TOTAL ENERGY IN Ry = -3713.93614806
:ENE : *WARNING** TOTAL ENERGY IN Ry = -3713.92433048
i tried almost with least configurations like Rkmax=3 and Gkmax=24 ( May
be this is crude ). How can i rectify this waring for in my calculations.
Thanks in advance
with regards
S.Appalakondaiah
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