[Pw_forum] Error message: "lattice parameter specified twice" in version 5.1.2

Florian Brown-Altvater altvater at berkeley.edu
Thu May 21 00:11:57 CEST 2015

looking at your input file, you specify the lattice parameter twice,
just like the Error says - once with ABC and the angles, and the second
time in CELL_PARAMETERS. It probably worked in 5.0.1 because it ignored
one of the two (or overwrote one with the other). This could be a
problem if the two are different as it is not obvious which will be
used. I assume, this is why the new version complains now to not allow
any confusion.

Just follow the instructions from

"For ibrav=0 specify the lattice vectors in CELL_PARAMETERS, optionally
the lattice parameter alat = celldm(1) (in a.u.) or = A (in Angstrom),
or else it is taken from CELL_PARAMETERS"

And delete or comment out ABC and the angles in &system

Florian Brown-Altvater
PhD Candidate
Neaton group
UC Berkeley/LBNL

Am 20.05.2015 um 15:01 schrieb Saeed Kazemiabnavi:
> Hello,
> I have started using QE version 5.1.2. Previously, I have been working
> with version 5.0.1. I was trying to run one of my input files on
> version 5.1.2 but it keeps giving me this error:
> /Error in routine cell_base_init (2):     /
> /lattice parameter specified twice/
> The input file runs on 5.0.1 without any error. Can someone please
> help me resolve this issue? The input and output files are attached.
> Thanks.
> Best,
> Saeed
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> Pw_forum at pwscf.org
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