Dear Prof. Paolo
Just realized the errors are caused by inconsistent calculations. For instance,
QE 6.3max is used for the scf calculation, while QE 6.4.1 is mistakenly used
for the phonon calculation. When I consistently use QE 6.3max, the errors
disppear. Thanks.
------------------
Dr. Jibiao Li, Lecturer
Department of Material Science and Engineering
Yangtze Normal University
Juxian Dadao 16#, Fuling, Chongqing, China
Email: [email protected], [email protected]
Homepage: https://www.researchgate.net/profile/Jibiao_Li
------------------ Original ------------------
From: "p.giannozzi"<[email protected]>;
Date: Wed, Apr 17, 2019 05:25 PM
To: "Quantum Espresso users Forum"<[email protected]>;
Cc: "Jibiao Li"<[email protected]>;
Subject: Re: [QE-users] read errors of phonon calcuations
On Wed, Apr 17, 2019 at 9:29 AM Jibiao Li <[email protected]> wrote:
Message from routine qes_read:scf_convType:
error reading convergence_achieved
Error in routine pw_readschemafile (2):
error output of xsd data file
I have no such error. Apparently your data file is corrupted (or your compiler
is bad).
ibrav = 0
CELL_PARAMETERS alat
1.014208839 -0.000000178 0.000000000
-0.507104574 0.878333623 0.000000000
0.000000000 0.000000000 3.052796800
This is unrelated, but: it was explained yesterday that using ibrav=0 with
primitive vectors that are not exactly symmetric is a source of trouble,
especially in phonon calculations.
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222_______________________________________________
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
