[Wien] Regarding warning in energies for SCF calculations

Kondaiah Samudrala konda.physics at gmail.com
Sun Oct 14 19:47:52 CEST 2012


Dear Sir,
Thank you for reply. While checking grep -e WARNING *.scf, i got below
error.

grep WARN *.scf
:WARN :      WARNING: RKmax reduced due to NMATMAX
:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3716.32283352
:WARN :      WARNING: RKmax reduced due to NMATMAX
:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3716.00906001
:WARN :      WARNING: RKmax reduced due to NMATMAX
:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3715.32997770
:WARN :      WARNING: RKmax reduced due to NMATMAX
:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3714.08880483
:WARN :      WARNING: RKmax reduced due to NMATMAX
:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3713.94613786
:WARN :      WARNING: RKmax reduced due to NMATMAX
:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3713.93614806
:WARN :      WARNING: RKmax reduced due to NMATMAX
:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3713.92433048


Pls help me


with regards
S.Appalakondaiah
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121014/c1e53a25/attachment.htm>


More information about the Wien mailing list