On top of this:
1) Did you relax your system with pw.x (calculation='relax')? In order
to have meaningful frequencies and smooth convergence with DFPT you
should stay very close to the energy minimum.
2) ecutwfc = 60.0
It might be too low for your norm-conserving B pseudopotential. Have
you tested the convergence of pw.x results wrt the basis set?
3) ecutrho = 600,
It is useless with NC PPs. The code should automatically assign
ecutrho=4*ecutwfc. Check it in the pw.x output.
HTH
Giuseppe
Quoting Christoph Wolf <wolf.christoph@qns.science>:
At first glance your system is 2-dimensional but you sample out-of plane
for ph.in (q3=3).
try an appropriate q-mesh such as 3x3x1, 5x5x1, ... You can see that the
convergence problem occurs at a q-point that is out of plane:
q = ( 0.0000000 0.0000000 0.1059000 )
HTH,
Chris
--
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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: <giuseppe.matti...@ism.cnr.it>
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