Hi, 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 http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html: "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 Flo -- 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 > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum
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