Dear all, I am now calculating the DOS of CsPbI3 using espresso-5.2.0 and would like to know the contribution of each atom. I succeeded in the calculation of Pb2+ and I3-, but I failed when I proceeded Cs+ nscf calculation.
The error was as written on the title:
Error in routine read_rho_xml (1):
dimensions do not match
It was my first time to have an error in nscf calculation. Since the scf
calculation was going well, I have no idea why this error appeared. I have
followed a discussion on
http://qe-forge.org/pipermail/pw_forum/2014-October/105331.html but it is
different case.
Please find below my scf (input and output) and nscf input files.
I would really appreciate your help on this case.
Thank you in advance.
Sincerely,
Efi
Cs+c.nscf.in
Description: Binary data
Cs+c.out
Description: Binary data
Cs+c.in
Description: Binary data
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