[QE-developers] qe-6.5 bug for ibrav=13

[Toshio Yamazaki]

Dear developers:

I am a user of your program to get NMR shifts.

Only for this molecule, I found a strange result from pw.x program if ibrav=13 is used.
The energy value is not same as the case of ibrav=0 and convergence of scf is very bad.

The input files were generated by PW/tools/cif2qe.sh.
with -i option: cimetidine-B2-ibrav-121111-40-b0p5.pwin
without option: cimetidine-B2-cif2qe-121111-40-b0p5.pwin

I changed pseudo potentials and some parameters for faster calculations.

The output file are *.pwout (they were stopped).

Without simplifying parameters, the results were similar.

I cannot judge whether pw.x or cif2qe.sh makes this problem.

With the input data with ibrav, pw.x runs faster (thought the results are wrong)
for this symmetry. Is this correct?

------------------

cif2qe.sh has other bugs. The -s option does not work. At least, rhomb!h!oedral and unique!_b might be misspelling of rhombohedral and uniqueb. After these correction, there are still problems.


Toshio



 
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