[Pw_forum] Total forces not converging: relax calculation

[Josue Itsman Clavijo Penagos]

Dear Daniel,

It would be more useful if you post the input file you're using, or at
least the atomic coordinates. Also, check if the system is well represented
by the coordinates you are intending to relax, since a well-defined system
usually converges at E_cutoff values as low as 60 Ryd for simple SCF
calculations.  (Does he system look as you expect when viewed in XCrysden,
for example?) , unless you include rather demanding features like spin
polarization, electric fields, defects and so on. By the way, Are
norm-conserving PP's the only choice?(how about Ultrasoft?)

Moreover, what type of relax calculation do you want to study? judging by
the info you sent, it is 'relax', but, Wouldn't be that your system need
some cell parameters/angles relaxing (vc-relax), not just atomic
coordinates one?

Best regards,


*Prof. Josué Clavijo, PhD*
*Cristiano, born again*

Assistant Professor
Universidad Nacional de Colombia
Sede Bogotá
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