[QE-users] 回复： problem with cppp version qe62

[Lu Hailin]

Dear Merlin Méheut,




The cp.x has been aligned with pw.x in version 6.2 and performs I/O  tasks by using the new xml format,however, cppp.x has been kept back to the  older format .


You can slove this issue by use the version 6.1.


Best regards,

 ------
LU Hailin, Graduate Student
State Key Laboratory of Mechanical Transmission, Chongqing University
Chongqing 400044, China
Tel: (+86) 18362360286



------------------ 原始邮件 ------------------
发件人: "Merlin Meheut"<merlin.meheut at gmail.com>;
发送时间: 2019年1月16日(星期三) 晚上6:25
收件人: "users"<users at lists.quantum-espresso.org>;

主题: [QE-users] problem with cppp version qe62



Dear PWSCF users, 



I would like to  report an apparent bug occuring when using the code cppp.x in version  qe62. When using cppp.x to generate axsf trajectory files, with input  cppp.inp (below) the code answers: 

 

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #         0
     from  cppp  : error #         1
      Cannot open file .//CaCl2-62wrl_51.save//data-file.xml
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


And indeed, the file data-file.xml is not generated in teh current version, replaced(?) by 

data-file-schema.xml.  Bur renaming this last file does not solve this problem. So it seems  that cp.x has evolved in its output, but that cppp was not adapted. Am I  correct? Has this point been fixed in former versions? 



input file cppp.inp:
&INPUTPP
prefix='CaCl2-62wrl',
fileout='CaCl2-62wrl',
output='xsf',
lforces=.false.,
ldynamics=.true.,
lpdb=.false.,
nframes=86,
ndr=51,
&END




Thank you in advance for your help, 


Best regards, 


-- 
Merlin Méheut
adresse labo:
GET - OMP   - Université Paul Sabatier 
14 avenue Edouard Belin
31400 Toulouse
FRANCE 
tel: (+33) 5 61 33 26 17
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