Dear Michal
Yes, it is. But do not expect extremely smooth convergence... AFAIK
you must recompile QE with link to a not so old version of libxc to
use SCAN.
HTH
Giuseppe
Quoting Michal Krompiec <[email protected]>:
Dear Paolo,
Thanks. The same calculation works perfectly fine with PBE, revPBE and
PBEsol. Is SCAN less nasty than TPSS in your experience?
Best,
Michal
On Mon, 3 Jun 2019 at 08:05, Paolo Giannozzi <[email protected]> wrote:
Very likely your error is caused by meta-GGA, not by pseudopotentials (try
the same calculation without meta-GGA). TPSS is especially nasty.
Paolo
Il sab 1 giu 2019 23:48 Michal Krompiec <[email protected]> ha
scritto:
Hello,
I tried calculating a SiO2 slab with some adsorbate (optimized with PBE
using PAW) with TPSS, but I'm getting the following error:
task # 80
from cdiaghg : error # 4
eigenvectors failed to converge
I read in the FAQ that this could be caused by bad pseudopotentials. I
used norm-conserving pseudos from PseudoDojo, obtained for PBE. Is it why
my calculation failed? If so, how do I generate (or where do I find)
pseudos for TPSS?
Thanks in advance,
Michal Krompiec
Merck KGaA and Univ. of Southampton
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
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]>
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
