[Wien] Regarding sudden stopping in scf calculations
Kondaiah Samudrala
konda.physics at gmail.com
Sun Jul 29 13:15:13 CEST 2012
Dear Sir,
I am sorry to not giving complete details. Here with i include day file and
grep :ENE *.scf results also
:ENE : ********** TOTAL ENERGY IN Ry = -4787.36787351
:ENE : ********** TOTAL ENERGY IN Ry = -4787.02071410
:ENE : ********** TOTAL ENERGY IN Ry = -4785.58607603
:ENE : ********** TOTAL ENERGY IN Ry = -4785.54019487
:ENE : ********** TOTAL ENERGY IN Ry = -4785.41137188
:ENE : ********** TOTAL ENERGY IN Ry = -4785.37900914
:ENE : ********** TOTAL ENERGY IN Ry = -4785.34924239
:ENE : ********** TOTAL ENERGY IN Ry = -4785.34735303
:ENE : ********** TOTAL ENERGY IN Ry = -4785.34723557
:ENE : ********** TOTAL ENERGY IN Ry = -4785.34723018
In the calculations, i used Rkmax is 2.5 and Gmax is 20 and 0.001Ry energy
convergence for testing purpose. After 2 cycles dayfile shows that:
completes without any error message. But my energies are not converged
properly.
with regards
S.Appalakondaiah
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