Dear Merlin M??heut,
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
------------------ ???????? ------------------
??????: "Merlin Meheut"<[email protected]>;
????????: 2019??1??16??(??????) ????6:25
??????: "users"<[email protected]>;
????: [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 M??heut
adresse labo:
GET - OMP - Universit?? Paul Sabatier
14 avenue Edouard Belin
31400 Toulouse
FRANCE
tel: (+33) 5 61 33 26 17_______________________________________________
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