Dear All, After performing the geometry optimization twice, I am still getting negative phonon dispersion.
For first geometry optimization I used following tags calculation = 'vc-relax' ion_dynamics = 'bfgs' cell_dofree = 'shape' And for second time I used following tags calculation = vc-relax' ion_dynamics = 'bfgs' cell_dofree = '2Dxy' The system I am working on is a 2D buckled tin, can someone help me out and inform me as how should one proceed with geometry optimization. For Phonon Dispersion calculation I have used phonon package induced in QE as well as phononpy. I have also included my input file, please check the attachment for the same. Regards, Ghadiyali Mohammed Kader.
sn_geometry.in
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