[QE-users] read errors of phonon calcuations

[Jibiao Li]

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: jibiaoli at foxmail.com, jibiao.li at hotmail.com
Homepage: https://www.researchgate.net/profile/Jibiao_Li
 

 




------------------ Original ------------------
From:  "p.giannozzi"<p.giannozzi at gmail.com>;
Date:  Wed, Apr 17, 2019 05:25 PM
To:  "Quantum Espresso users Forum"<users at lists.quantum-espresso.org>;
Cc:  "Jibiao Li"<jibiaoli at foxmail.com>; 
Subject:  Re: [QE-users] read errors of phonon calcuations



On Wed, Apr 17, 2019 at 9:29 AM Jibiao Li <jibiaoli at foxmail.com> 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
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