Thanks a lot Flo. You're right. It worked! Best,
-- Saeed Kazemiabnavi M.S. Student Thornton Group University of Michigan, Ann Arbor On Wed, May 20, 2015 at 6:11 PM, Florian Brown-Altvater < [email protected]> wrote: > 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 > [email protected]http://pwscf.org/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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