Dear Jing
When reporting errors you should also share the whole input file.
Otherwise nobody will be able to help you.
HTH
Giuseppe
? ?? <[email protected]> ha scritto:
Hello,
My question is how to calculate scf energy of water molecule in
large cell size of 12 angstrom. The energy cutoff is at 160 ry. The
dft method I used is scan. Mixing_beta=0.1 and diagonalization =
'cg’. When the cell size is beyond 16 bohr the program reported
‘too many bands are not converged and estimated scf accuracy is too
large.
I’m wondering if there is any other options I can add in my input to
make scf energy converged for water molecule in large box?
Thanks,
Jing
University of delaware
GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <[email protected]>
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