[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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