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

[Lorenzo Paulatto]

Dear Toshio,
the two systems are very different, the one with ibrav=13 has half the 
volume of the unit cell, I'm not surprised he results are different.

Indeed if you examine it with scan_ibrav.x you can find that the ibrav=0 
cell can be expressed as
   ibrav = -12
     celldm(1) = 104.785333
     celldm(2) = 0.090171
     celldm(3) = 0.337601
     celldm(5) = -0.180520


That said. If there is a bug in cif2qe.py, you should provide the cif 
file in order for us to examine it.

regards

On 12/20/19 10:53 AM, Toshio Yamazaki wrote:
> 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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-- 
Lorenzo Paulatto - Paris